3-(1,2,4-triazol-1-ylmethyl)benzoic acid

C10H9N3O2 — CID 3159713

IUPAC3-(1,2,4-triazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
InChIKeyXIJPFLBFQZEFKY-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.02
Rot. Bonds3

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

3-(1,2,4-triazol-1-ylmethyl)benzoic acid (PubChem CID 3159713) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-ylmethyl)benzoic acid
PubChem CID3159713
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name3-(1,2,4-triazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
InChIKeyXIJPFLBFQZEFKY-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

3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid
CID 155026167
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 166366217
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46969927
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)benzoic acid?
The IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)benzoic acid (CID 3159713) is 3-(1,2,4-triazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-ylmethyl)benzoic acid is O=C(O)c1cccc(Cn2cncn2)c1.
What is the InChIKey of 3-(1,2,4-triazol-1-ylmethyl)benzoic acid?
The InChIKey is XIJPFLBFQZEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15).
What are the key properties of 3-(1,2,4-triazol-1-ylmethyl)benzoic acid?
3-(1,2,4-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 3-(1,2,4-triazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 3159713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).