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

C10H9N3O2 — CID 90345164

IUPAC5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKeyWTZOKLZJHWSCBN-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.09
Rot. Bonds3

About 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid

5-benzyl-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 90345164) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID90345164
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKeyWTZOKLZJHWSCBN-UHFFFAOYSA-N
XLogP1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid (CID 90345164) is 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is WTZOKLZJHWSCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13).
What are the key properties of 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid?
5-benzyl-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 203.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 90345164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).