2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid

C10H9N3O2 — CID 138990974

IUPAC2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cc1ncn[nH]1
InChIInChI=1S/C10H9N3O2/c14-10(15)8-4-2-1-3-7(8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKeyBVDTVDDKWCIWPU-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.09
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid

2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid (PubChem CID 138990974) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid
PubChem CID138990974
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cc1ncn[nH]1
InChIInChI=1S/C10H9N3O2/c14-10(15)8-4-2-1-3-7(8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
InChIKeyBVDTVDDKWCIWPU-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 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid (CID 138990974) is 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid is O=C(O)c1ccccc1Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid?
The InChIKey is BVDTVDDKWCIWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)8-4-2-1-3-7(8)5-9-11-6-12-13-9/h1-4,6H,5H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid?
2-(1H-1,2,4-triazol-5-ylmethyl)benzoic 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 2-(1H-1,2,4-triazol-5-ylmethyl)benzoic acid is sourced from PubChem (CID 138990974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).