3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid

C10H9N3O2 — CID 54595665

IUPAC3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1cncn1
InChIInChI=1S/C10H9N3O2/c1-7-4-8(10(14)15)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3,(H,14,15)
InChIKeyYUXYIVAMDIVYBL-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.27
Rot. Bonds2

About 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid

3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 54595665) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID54595665
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1cncn1
InChIInChI=1S/C10H9N3O2/c1-7-4-8(10(14)15)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3,(H,14,15)
InChIKeyYUXYIVAMDIVYBL-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid (CID 54595665) is 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid is Cc1cc(C(=O)O)ccc1-n1cncn1.
What is the InChIKey of 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is YUXYIVAMDIVYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-7-4-8(10(14)15)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid?
3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 54595665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).