(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C21H22N4O3S — CID 25300722

IUPAC(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O
InChIInChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28)/t17-/m1/s1
InChIKeyUKBOMXRLBDDYBQ-QGZVFWFLSA-N
MW410.50 g/mol
LogP3.18
Rot. Bonds8

About (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 25300722) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID25300722
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O
InChIInChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28)/t17-/m1/s1
InChIKeyUKBOMXRLBDDYBQ-QGZVFWFLSA-N
XLogP3.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745758
1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid
CID 120614235
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 47798363
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 103602658

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 25300722) is (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UKBOMXRLBDDYBQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 410.50 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 25300722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).