2-phenyl-4-(1,2,4-triazol-1-yl)butanoate

C12H12N3O2- — CID 19095984

IUPAC2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
SMILESO=C([O-])C(CCn1cncn1)c1ccccc1
InChIInChI=1S/C12H13N3O2/c16-12(17)11(10-4-2-1-3-5-10)6-7-15-9-13-8-14-15/h1-5,8-9,11H,6-7H2,(H,16,17)/p-1
InChIKeyDUCPDYBMWKBEDX-UHFFFAOYSA-M
MW230.25 g/mol
LogP0.20
Rot. Bonds5

About 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate

2-phenyl-4-(1,2,4-triazol-1-yl)butanoate (PubChem CID 19095984) has the molecular formula C12H12N3O2- and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Name2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
PubChem CID19095984
Molecular FormulaC12H12N3O2-
Molecular Weight230.25 g/mol
Exact Mass230.09
IUPAC Name2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
SMILESO=C([O-])C(CCn1cncn1)c1ccccc1
InChIInChI=1S/C12H13N3O2/c16-12(17)11(10-4-2-1-3-5-10)6-7-15-9-13-8-14-15/h1-5,8-9,11H,6-7H2,(H,16,17)/p-1
InChIKeyDUCPDYBMWKBEDX-UHFFFAOYSA-M
XLogP0.20
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 4913132
4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 10977307
N-(3-amino-3-phenylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 80506321
3-fluoro-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]pyridine-4-carboxamide
CID 90647997
N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid
CID 70199884
2-morpholin-4-yl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 90652831
(2S)-2,3-diphenylpropanoate
CID 6993748

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate?
The IUPAC name of 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate (CID 19095984) is 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate is O=C([O-])C(CCn1cncn1)c1ccccc1.
What is the InChIKey of 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate?
The InChIKey is DUCPDYBMWKBEDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2/c16-12(17)11(10-4-2-1-3-5-10)6-7-15-9-13-8-14-15/h1-5,8-9,11H,6-7H2,(H,16,17)/p-1.
What are the key properties of 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate?
2-phenyl-4-(1,2,4-triazol-1-yl)butanoate has a molecular weight of 230.25 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 19095984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).