3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid

C20H19ClN4O3 — CID 71269064

IUPAC3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCCc1nc(C(=O)NC(CC(=O)O)c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-2-17-23-19(24-25(17)16-11-7-6-10-14(16)21)20(28)22-15(12-18(26)27)13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,22,28)(H,26,27)
InChIKeyQTTICFCAYYXMCT-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.43
Rot. Bonds7

About 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid

3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 71269064) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID71269064
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCCc1nc(C(=O)NC(CC(=O)O)c2ccccc2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-2-17-23-19(24-25(17)16-11-7-6-10-14(16)21)20(28)22-15(12-18(26)27)13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,22,28)(H,26,27)
InChIKeyQTTICFCAYYXMCT-UHFFFAOYSA-N
XLogP3.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid 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

3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71268928
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
(3S)-3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71240310
1-(2-chlorophenyl)-5-ethyl-N-(3-hydroxybutyl)-1,2,4-triazole-3-carboxamide
CID 111428960
2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348935
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 71240288
1-(2-chlorophenyl)-5-ethyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide
CID 71934956
1-(2-chlorophenyl)-5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 120948347
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71258061
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 97234250
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
methyl 2-[3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]phenyl]acetate
CID 99580417

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid (CID 71269064) is 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid is CCc1nc(C(=O)NC(CC(=O)O)c2ccccc2)nn1-c1ccccc1Cl.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is QTTICFCAYYXMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-2-17-23-19(24-25(17)16-11-7-6-10-14(16)21)20(28)22-15(12-18(26)27)13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,22,28)(H,26,27).
What are the key properties of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid?
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 398.85 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71269064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).