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

C24H20N4O3 — CID 71240288

IUPAC(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H20N4O3/c29-21(30)16-20(17-10-4-1-5-11-17)25-24(31)22-26-23(18-12-6-2-7-13-18)28(27-22)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,25,31)(H,29,30)/t20-/m0/s1
InChIKeyDLJSSZDQEOECCT-FQEVSTJZSA-N
MW412.45 g/mol
LogP3.88
Rot. Bonds7

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

(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 71240288) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID71240288
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H20N4O3/c29-21(30)16-20(17-10-4-1-5-11-17)25-24(31)22-26-23(18-12-6-2-7-13-18)28(27-22)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,25,31)(H,29,30)/t20-/m0/s1
InChIKeyDLJSSZDQEOECCT-FQEVSTJZSA-N
XLogP3.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.88
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-(2-methylphenyl)propanoic acid
CID 71268833
3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
CID 71269072
N-(1,2-diphenylethyl)-1-(3-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 42692756
1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
N-(2-hydroxy-2-phenylethyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 112771643
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 47798363
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064
N-[1-(4-methylsulfonylphenyl)ethyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55433250
N'-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-5-methyl-2-phenyltriazole-4-carbohydrazide
CID 46652364
N-(2-ethylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4851911
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-benzamido-3-phenylpropanoic acid
CID 2834576

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid (CID 71240288) is (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid is O=C(O)C[C@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is DLJSSZDQEOECCT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20N4O3/c29-21(30)16-20(17-10-4-1-5-11-17)25-24(31)22-26-23(18-12-6-2-7-13-18)28(27-22)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,25,31)(H,29,30)/t20-/m0/s1.
What are the key properties of (3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid?
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 412.45 g/mol, XLogP of 3.88, 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-phenylpropanoic acid is sourced from PubChem (CID 71240288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).