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

C21H21ClN4O3 — CID 71268928

IUPAC3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCc1nc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-18-24-20(25-26(18)17-11-7-6-10-15(17)22)21(29)23-16(12-19(27)28)14-9-5-4-8-13(14)2/h4-11,16H,3,12H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyPHVOKVVKIWOSFF-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.74
Rot. Bonds7

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

3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71268928) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71268928
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCc1nc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-18-24-20(25-26(18)17-11-7-6-10-15(17)22)21(29)23-16(12-19(27)28)14-9-5-4-8-13(14)2/h4-11,16H,3,12H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyPHVOKVVKIWOSFF-UHFFFAOYSA-N
XLogP3.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid with MolForge

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Related Compounds

(3S)-3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71240310
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71268833
3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
CID 90094246
1-(2-chlorophenyl)-5-ethyl-N-(3-hydroxybutyl)-1,2,4-triazole-3-carboxamide
CID 111428960
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71240261
2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348935
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
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 72661502
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 97234250

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 71268928) is 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is CCc1nc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1Cl.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is PHVOKVVKIWOSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-3-18-24-20(25-26(18)17-11-7-6-10-15(17)22)21(29)23-16(12-19(27)28)14-9-5-4-8-13(14)2/h4-11,16H,3,12H2,1-2H3,(H,23,29)(H,27,28).
What are the key properties of 3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 412.88 g/mol, XLogP of 3.74, 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-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71268928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).