2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid

C13H15N3O2 — CID 55111470

IUPAC2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCCCc1nc(-c2ccccc2C(=O)O)n(C)n1
InChIInChI=1S/C13H15N3O2/c1-3-6-11-14-12(16(2)15-11)9-7-4-5-8-10(9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyFGFYHWFYXACVKD-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.13
Rot. Bonds4

About 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid

2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 55111470) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
PubChem CID55111470
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCCCc1nc(-c2ccccc2C(=O)O)n(C)n1
InChIInChI=1S/C13H15N3O2/c1-3-6-11-14-12(16(2)15-11)9-7-4-5-8-10(9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyFGFYHWFYXACVKD-UHFFFAOYSA-N
XLogP2.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62696650
3-[1-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]propanoic acid
CID 82478955
1-methyl-5-phenyl-3-propyl-1,2,4-triazole;ruthenium(3+)
CID 160958444
3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82485015
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 61378417
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
CID 152612531
2-(2-phenyl-5-propyl-1,2,4-triazol-3-yl)phenol
CID 877391
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-4-yl)phenyl]benzoic acid
CID 151315426
2-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
CID 63804633

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid (CID 55111470) is 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid is CCCc1nc(-c2ccccc2C(=O)O)n(C)n1.
What is the InChIKey of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is FGFYHWFYXACVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-6-11-14-12(16(2)15-11)9-7-4-5-8-10(9)13(17)18/h4-5,7-8H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid?
2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 55111470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).