4-(triazol-1-ylmethyl)benzoic acid

C10H9N3O2 — CID 14196998

IUPAC4-(triazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2ccnn2)cc1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-3-1-8(2-4-9)7-13-6-5-11-12-13/h1-6H,7H2,(H,14,15)
InChIKeyFRDJARYUYLORJD-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.02
Rot. Bonds3

About 4-(triazol-1-ylmethyl)benzoic acid

4-(triazol-1-ylmethyl)benzoic acid (PubChem CID 14196998) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(triazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(triazol-1-ylmethyl)benzoic acid
PubChem CID14196998
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name4-(triazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2ccnn2)cc1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-3-1-8(2-4-9)7-13-6-5-11-12-13/h1-6H,7H2,(H,14,15)
InChIKeyFRDJARYUYLORJD-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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Related Compounds

4-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 6484268
3-(1H-1,2,3-triazol-1-yl)benzoic acid
CID 22224853
4-(1H-1,2,3-triazol-1-yl)benzoic acid
CID 22628045
2-(1H-1,2,3-Triazol-1-yl)benzoic acid
CID 23023763
4-(1-methyl-1H-1,2,3-triazol-5-yl)benzoic acid
CID 59355010
3-((1H-1,2,3-triazol-1-yl)methyl)benzoic acid
CID 67816012
3-phenyl-3-(1H-1,2,3-triazol-1-yl)propanoic acid
CID 67922199
2-fluoro-5-(1H-1,2,3-triazol-1-yl)benzoic acid
CID 84674820
2-[4-[(5-Butyltriazol-1-yl)methyl]phenyl]benzoic acid
CID 14987330
2-((1H-1,2,3-triazol-1-yl)methyl)benzoic acid hydrochloride
CID 122164305
4-[[5-[3-(Trifluoromethyl)phenyl]triazol-1-yl]methyl]benzoic acid
CID 162407304
Methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate
CID 91661127

Frequently Asked Questions

What is the IUPAC name of 4-(triazol-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(triazol-1-ylmethyl)benzoic acid (CID 14196998) is 4-(triazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(triazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(triazol-1-ylmethyl)benzoic acid is O=C(O)c1ccc(Cn2ccnn2)cc1.
What is the InChIKey of 4-(triazol-1-ylmethyl)benzoic acid?
The InChIKey is FRDJARYUYLORJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)9-3-1-8(2-4-9)7-13-6-5-11-12-13/h1-6H,7H2,(H,14,15).
What are the key properties of 4-(triazol-1-ylmethyl)benzoic acid?
4-(triazol-1-ylmethyl)benzoic 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 4-(triazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 14196998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).