2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid

C17H13N3O3 — CID 134122368

IUPAC2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
SMILESCn1c(C(=O)c2ccccc2C(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C17H13N3O3/c1-20-15(11-7-3-2-4-8-11)18-19-16(20)14(21)12-9-5-6-10-13(12)17(22)23/h2-10H,1H3,(H,22,23)
InChIKeyKAFNJBLQVNFOEI-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.41
Rot. Bonds4

About 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid

2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid (PubChem CID 134122368) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
PubChem CID134122368
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
SMILESCn1c(C(=O)c2ccccc2C(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C17H13N3O3/c1-20-15(11-7-3-2-4-8-11)18-19-16(20)14(21)12-9-5-6-10-13(12)17(22)23/h2-10H,1H3,(H,22,23)
InChIKeyKAFNJBLQVNFOEI-UHFFFAOYSA-N
XLogP2.41
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010096
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
phthalic acid;toluene
CID 174855044
phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate
CID 154425168
phthalic acid;silicic acid
CID 159320374
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
2-(5-phenyl-1,3-oxazole-2-carbonyl)benzoic acid
CID 134122364
4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
CID 3088005

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid?
The IUPAC name of 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid (CID 134122368) is 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid.
What is the SMILES notation for 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid?
The canonical SMILES for 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid is Cn1c(C(=O)c2ccccc2C(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid?
The InChIKey is KAFNJBLQVNFOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-20-15(11-7-3-2-4-8-11)18-19-16(20)14(21)12-9-5-6-10-13(12)17(22)23/h2-10H,1H3,(H,22,23).
What are the key properties of 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid?
2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid is sourced from PubChem (CID 134122368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).