N,N-bis((1-methyl-1H-1,2,4-triazol-3-yl)methyl)propan-2-amine

ID: ALA4573990

PubChem CID: 155563785

Max Phase: Preclinical

Molecular Formula: C11H19N7

Molecular Weight: 249.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)N(Cc1ncn(C)n1)Cc1ncn(C)n1

Standard InChI:  InChI=1S/C11H19N7/c1-9(2)18(5-10-12-7-16(3)14-10)6-11-13-8-17(4)15-11/h7-9H,5-6H2,1-4H3

Standard InChI Key:  ZXSBONAUMAKAHB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.7669  -30.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747  -30.5910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824  -30.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547  -30.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592  -29.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811  -29.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957  -30.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738  -30.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901  -29.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946  -30.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713  -30.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1469  -30.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640  -29.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785  -30.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641  -30.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747  -29.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824  -29.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669  -29.3652    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  1  0
  8  4  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
  7 14  1  0
 12 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4573990

   ---

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: 249.32

Molecular Weight (Monoisotopic): 249.1702

AlogP: 0.35

#Rotatable Bonds: 5

Polar Surface Area: 64.66

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.07

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.17

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