Dimethyl 1,1'-(isopropylazanediyl)bis(methylene)bis(1H-1,2,4-triazole-3-carboxylate)

ID: ALA4554998

PubChem CID: 155556580

Max Phase: Preclinical

Molecular Formula: C13H19N7O4

Molecular Weight: 337.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ncn(CN(Cn2cnc(C(=O)OC)n2)C(C)C)n1

Standard InChI:  InChI=1S/C13H19N7O4/c1-9(2)18(7-19-5-14-10(16-19)12(21)23-3)8-20-6-15-11(17-20)13(22)24-4/h5-6,9H,7-8H2,1-4H3

Standard InChI Key:  NMIOIIYPQQQIBC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   18.7748  -25.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4825  -25.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1902  -25.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0625  -25.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0671  -24.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2890  -24.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8035  -24.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2816  -25.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8979  -24.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9024  -25.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6791  -25.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1547  -24.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6718  -24.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9863  -24.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816  -24.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738  -25.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7566  -25.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9719  -24.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3844  -25.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3766  -24.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2016  -25.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4825  -24.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1902  -24.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7748  -24.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3 10  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554998

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.34

Molecular Weight (Monoisotopic): 337.1499

AlogP: -0.23

#Rotatable Bonds: 7

Polar Surface Area: 117.26

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.37

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.04

References

1. Gao F, Wang T, Xiao J, Huang G..  (2019)  Antibacterial activity study of 1,2,4-triazole derivatives.,  173  [PMID:31009913] [10.1016/j.ejmech.2019.04.043]

Source

Source(1):

• Scientific Literature