4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid

C13H15N3O2 — CID 62734691

IUPAC4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1nc(-c2ccccc2)nc1CCCC(=O)O
InChIInChI=1S/C13H15N3O2/c1-16-11(8-5-9-12(17)18)14-13(15-16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,18)
InChIKeyCOHXVEMZQLSNMG-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.89
Rot. Bonds5

About 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid

4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 62734691) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID62734691
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1nc(-c2ccccc2)nc1CCCC(=O)O
InChIInChI=1S/C13H15N3O2/c1-16-11(8-5-9-12(17)18)14-13(15-16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,18)
InChIKeyCOHXVEMZQLSNMG-UHFFFAOYSA-N
XLogP1.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Phenyl-1H-1,2,4-triazol-1-yl)propionoic acid
CID 12461548
2-(3-phenyl-1H-1,2,4-triazol-1-yl)acetic acid
CID 71695549
3-(3-phenyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 12461538
3-[3-(3-Methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 12461551
methyl 1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate
CID 13153360
3-(3-methylphenyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495622
3-(4-Fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495625
3-phenyl-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 81495834
sodium 1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate
CID 91647796
3-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
CID 366804
4-Methyl-5-phenyl-4H-1,2,4-triazole-3-carboxylic acid
CID 21973551
1-Methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylic acid
CID 71430724

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid (CID 62734691) is 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid is Cn1nc(-c2ccccc2)nc1CCCC(=O)O.
What is the InChIKey of 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is COHXVEMZQLSNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-11(8-5-9-12(17)18)14-13(15-16)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,18).
What are the key properties of 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid?
4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 62734691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).