3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide

C10H7ClN6O — CID 55115331

IUPAC3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESN#Cc1ccc(NC(=O)c2nc(N)n[nH]2)cc1Cl
InChIInChI=1S/C10H7ClN6O/c11-7-3-6(2-1-5(7)4-12)14-9(18)8-15-10(13)17-16-8/h1-3H,(H,14,18)(H3,13,15,16,17)
InChIKeyZRCLQNZIMVQLOO-UHFFFAOYSA-N
MW262.66 g/mol
LogP1.16
Rot. Bonds2

About 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55115331) has the molecular formula C10H7ClN6O and a molecular weight of 262.66 g/mol. Its IUPAC name is 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID55115331
Molecular FormulaC10H7ClN6O
Molecular Weight262.66 g/mol
Exact Mass262.04
IUPAC Name3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESN#Cc1ccc(NC(=O)c2nc(N)n[nH]2)cc1Cl
InChIInChI=1S/C10H7ClN6O/c11-7-3-6(2-1-5(7)4-12)14-9(18)8-15-10(13)17-16-8/h1-3H,(H,14,18)(H3,13,15,16,17)
InChIKeyZRCLQNZIMVQLOO-UHFFFAOYSA-N
XLogP1.16
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(3,5-dichloro-4-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 107680298
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CID 62808092
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806476
4-amino-N-(3-chloro-4-cyanophenyl)-1H-pyrrole-2-carboxamide
CID 43643375
3-amino-N-(4-carbamoylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807336
4-amino-N-(3-chloro-4-cyanophenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 62077623
N-(3-acetylphenyl)-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 62793864
3-amino-N-(1H-indazol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807012
2-amino-4-chloro-N-(3-chloro-4-cyanophenyl)benzamide
CID 43168358
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
4-amino-N-(3-chloro-4-cyanophenyl)-3-fluorobenzamide
CID 62679836
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807870

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide (CID 55115331) is 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide is N#Cc1ccc(NC(=O)c2nc(N)n[nH]2)cc1Cl.
What is the InChIKey of 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZRCLQNZIMVQLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6O/c11-7-3-6(2-1-5(7)4-12)14-9(18)8-15-10(13)17-16-8/h1-3H,(H,14,18)(H3,13,15,16,17).
What are the key properties of 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 262.66 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55115331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).