2-(1H-tetrazol-5-yl)acetohydrazide

ID: ALA3785434

Cas Number: 1002104-07-5

PubChem CID: 55281807

Product Number: T692043, Order Now?

Max Phase: Preclinical

Molecular Formula: C3H6N6O

Molecular Weight: 142.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NNC(=O)Cc1nnn[nH]1

Standard InChI:  InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)

Standard InChI Key:  TWKUAKLZOIABHJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    5.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    2.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    5.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3785434

   Tetrazole-5-acetohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 142.12

Molecular Weight (Monoisotopic): 142.0603

AlogP: -2.27

#Rotatable Bonds: 2

Polar Surface Area: 109.58

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: 3.10

CX LogP: -2.18

CX LogD: -3.46

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.24

Np Likeness Score: -2.89

References

1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ..  (2016)  Recent Progress in Histone Demethylase Inhibitors.,  59  (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]

2. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature