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

C13H15N3O2 — CID 103501128

IUPAC2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC(C(=O)O)C(C)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8(9(2)13(17)18)11-14-12(16-15-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyADXSQQBRDZLDPT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.30
Rot. Bonds4

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

2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 103501128) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID103501128
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC(C(=O)O)C(C)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8(9(2)13(17)18)11-14-12(16-15-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyADXSQQBRDZLDPT-UHFFFAOYSA-N
XLogP2.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid (CID 103501128) is 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid is CC(C(=O)O)C(C)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is ADXSQQBRDZLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(9(2)13(17)18)11-14-12(16-15-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid?
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 103501128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).