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

C9H6N6O2 — CID 169324902

IUPAC2-azido-4-(1,2,4-triazol-4-yl)benzoic acid
SMILES[N-]=[N+]=Nc1cc(-n2cnnc2)ccc1C(=O)O
InChIInChI=1S/C9H6N6O2/c10-14-13-8-3-6(15-4-11-12-5-15)1-2-7(8)9(16)17/h1-5H,(H,16,17)
InChIKeyKSMQSXXVEZDWMC-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.91
Rot. Bonds3

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

2-azido-4-(1,2,4-triazol-4-yl)benzoic acid (PubChem CID 169324902) has the molecular formula C9H6N6O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-azido-4-(1,2,4-triazol-4-yl)benzoic acid
PubChem CID169324902
Molecular FormulaC9H6N6O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name2-azido-4-(1,2,4-triazol-4-yl)benzoic acid
SMILES[N-]=[N+]=Nc1cc(-n2cnnc2)ccc1C(=O)O
InChIInChI=1S/C9H6N6O2/c10-14-13-8-3-6(15-4-11-12-5-15)1-2-7(8)9(16)17/h1-5H,(H,16,17)
InChIKeyKSMQSXXVEZDWMC-UHFFFAOYSA-N
XLogP1.91
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid (CID 169324902) is 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid is [N-]=[N+]=Nc1cc(-n2cnnc2)ccc1C(=O)O.
What is the InChIKey of 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is KSMQSXXVEZDWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O2/c10-14-13-8-3-6(15-4-11-12-5-15)1-2-7(8)9(16)17/h1-5H,(H,16,17).
What are the key properties of 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid?
2-azido-4-(1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 230.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-(1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 169324902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).