4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide

C10H8N6O — CID 63356619

IUPAC4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
SMILESN#Cc1ncn(-c2cc(C(N)=O)ccc2N)n1
InChIInChI=1S/C10H8N6O/c11-4-9-14-5-16(15-9)8-3-6(10(13)17)1-2-7(8)12/h1-3,5H,12H2,(H2,13,17)
InChIKeyXXDBAOGHDOCRRV-UHFFFAOYSA-N
MW228.22 g/mol
LogP-0.18
Rot. Bonds2

About 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide

4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide (PubChem CID 63356619) has the molecular formula C10H8N6O and a molecular weight of 228.22 g/mol. Its IUPAC name is 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
PubChem CID63356619
Molecular FormulaC10H8N6O
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
SMILESN#Cc1ncn(-c2cc(C(N)=O)ccc2N)n1
InChIInChI=1S/C10H8N6O/c11-4-9-14-5-16(15-9)8-3-6(10(13)17)1-2-7(8)12/h1-3,5H,12H2,(H2,13,17)
InChIKeyXXDBAOGHDOCRRV-UHFFFAOYSA-N
XLogP-0.18
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide (CID 63356619) is 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide is N#Cc1ncn(-c2cc(C(N)=O)ccc2N)n1.
What is the InChIKey of 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide?
The InChIKey is XXDBAOGHDOCRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O/c11-4-9-14-5-16(15-9)8-3-6(10(13)17)1-2-7(8)12/h1-3,5H,12H2,(H2,13,17).
What are the key properties of 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide?
4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide has a molecular weight of 228.22 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 63356619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).