2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid

C10H8N4O3 — CID 168650875

IUPAC2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=CNc1cc(-n2cnnc2)ccc1C(=O)O
InChIInChI=1S/C10H8N4O3/c15-6-11-9-3-7(14-4-12-13-5-14)1-2-8(9)10(16)17/h1-6H,(H,11,15)(H,16,17)
InChIKeyAAJQWGOZPXFAOA-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.53
Rot. Bonds4

About 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid

2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid (PubChem CID 168650875) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid
PubChem CID168650875
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=CNc1cc(-n2cnnc2)ccc1C(=O)O
InChIInChI=1S/C10H8N4O3/c15-6-11-9-3-7(14-4-12-13-5-14)1-2-8(9)10(16)17/h1-6H,(H,11,15)(H,16,17)
InChIKeyAAJQWGOZPXFAOA-UHFFFAOYSA-N
XLogP0.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid (CID 168650875) is 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid is O=CNc1cc(-n2cnnc2)ccc1C(=O)O.
What is the InChIKey of 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is AAJQWGOZPXFAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-6-11-9-3-7(14-4-12-13-5-14)1-2-8(9)10(16)17/h1-6H,(H,11,15)(H,16,17).
What are the key properties of 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid?
2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-(1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 168650875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).