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

C25H22N4O3 — CID 71268833

IUPAC(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H22N4O3/c1-17-10-8-9-15-20(17)21(16-22(30)31)26-25(32)23-27-24(18-11-4-2-5-12-18)29(28-23)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,26,32)(H,30,31)/t21-/m0/s1
InChIKeyYNAYMHORIOPOSY-NRFANRHFSA-N
MW426.48 g/mol
LogP4.19
Rot. Bonds7

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

(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71268833) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71268833
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C25H22N4O3/c1-17-10-8-9-15-20(17)21(16-22(30)31)26-25(32)23-27-24(18-11-4-2-5-12-18)29(28-23)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,26,32)(H,30,31)/t21-/m0/s1
InChIKeyYNAYMHORIOPOSY-NRFANRHFSA-N
XLogP4.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 71240288
3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
CID 71269072
(3S)-3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71458888
(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-(2-methylphenyl)propanoic acid
CID 71268928
1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
(3S)-3-[[5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 67363073
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 47798363
3-[(1-benzyl-5-phenylpyrazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 71269586
(3S)-3-(2-methylphenyl)-3-[[6-(3-phenylphenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 90093169
N-(1,2-diphenylethyl)-1-(3-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 42692756
(3S)-3-[[5-amino-4-cyano-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 70665293

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 71268833) is (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is YNAYMHORIOPOSY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-17-10-8-9-15-20(17)21(16-22(30)31)26-25(32)23-27-24(18-11-4-2-5-12-18)29(28-23)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,26,32)(H,30,31)/t21-/m0/s1.
What are the key properties of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 426.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71268833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).