3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid

C15H17FN4O3 — CID 119207140

IUPAC3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4O3/c1-10(2)19(8-7-14(21)22)15(23)13-9-17-20(18-13)12-5-3-11(16)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyRIDIDXBWTLBURO-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.73
Rot. Bonds6

About 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid

3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207140) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207140
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4O3/c1-10(2)19(8-7-14(21)22)15(23)13-9-17-20(18-13)12-5-3-11(16)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyRIDIDXBWTLBURO-UHFFFAOYSA-N
XLogP1.73
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207140) is 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cnn(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is RIDIDXBWTLBURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-10(2)19(8-7-14(21)22)15(23)13-9-17-20(18-13)12-5-3-11(16)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 320.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).