1-benzyl-1,2,4-triazole-3-carboxylic acid

C10H9N3O2 — CID 15707919

IUPAC1-benzyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
InChIKeyNECVCOZCCWXGLH-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.02
Rot. Bonds3

About 1-benzyl-1,2,4-triazole-3-carboxylic acid

1-benzyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 15707919) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-benzyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-1,2,4-triazole-3-carboxylic acid
PubChem CID15707919
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name1-benzyl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(Cc2ccccc2)n1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
InChIKeyNECVCOZCCWXGLH-UHFFFAOYSA-N
XLogP1.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxylic acid (CID 15707919) is 1-benzyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NECVCOZCCWXGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15).
What are the key properties of 1-benzyl-1,2,4-triazole-3-carboxylic acid?
1-benzyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 203.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 15707919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).