4-(3-methyltriazol-4-yl)benzoic acid

C10H9N3O2 — CID 59355010

IUPAC4-(3-methyltriazol-4-yl)benzoic acid
SMILESCn1nncc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9N3O2/c1-13-9(6-11-12-13)7-2-4-8(5-3-7)10(14)15/h2-6H,1H3,(H,14,15)
InChIKeyOTAFRUNRXUCRGC-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.18
Rot. Bonds2

About 4-(3-methyltriazol-4-yl)benzoic acid

4-(3-methyltriazol-4-yl)benzoic acid (PubChem CID 59355010) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(3-methyltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyltriazol-4-yl)benzoic acid
PubChem CID59355010
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name4-(3-methyltriazol-4-yl)benzoic acid
SMILESCn1nncc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9N3O2/c1-13-9(6-11-12-13)7-2-4-8(5-3-7)10(14)15/h2-6H,1H3,(H,14,15)
InChIKeyOTAFRUNRXUCRGC-UHFFFAOYSA-N
XLogP1.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-methyltriazol-4-yl)benzoic acid 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-(3-methyltriazol-4-yl)benzoic acid?
The IUPAC name of 4-(3-methyltriazol-4-yl)benzoic acid (CID 59355010) is 4-(3-methyltriazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-methyltriazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-methyltriazol-4-yl)benzoic acid is Cn1nncc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-methyltriazol-4-yl)benzoic acid?
The InChIKey is OTAFRUNRXUCRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-13-9(6-11-12-13)7-2-4-8(5-3-7)10(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 4-(3-methyltriazol-4-yl)benzoic acid?
4-(3-methyltriazol-4-yl)benzoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyltriazol-4-yl)benzoic acid is sourced from PubChem (CID 59355010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).