(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide

C23H28N4OS — CID 9488023

IUPAC(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)Sc1nnc(C)n1-c1ccccc1C)c1ccccc1
InChIInChI=1S/C23H28N4OS/c1-5-11-20(19-13-7-6-8-14-19)24-22(28)17(3)29-23-26-25-18(4)27(23)21-15-10-9-12-16(21)2/h6-10,12-15,17,20H,5,11H2,1-4H3,(H,24,28)/t17-,20+/m0/s1
InChIKeyLMNJURCMYZEZCI-FXAWDEMLSA-N
MW408.57 g/mol
LogP5.02
Rot. Bonds8

About (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide

(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (PubChem CID 9488023) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
PubChem CID9488023
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)Sc1nnc(C)n1-c1ccccc1C)c1ccccc1
InChIInChI=1S/C23H28N4OS/c1-5-11-20(19-13-7-6-8-14-19)24-22(28)17(3)29-23-26-25-18(4)27(23)21-15-10-9-12-16(21)2/h6-10,12-15,17,20H,5,11H2,1-4H3,(H,24,28)/t17-,20+/m0/s1
InChIKeyLMNJURCMYZEZCI-FXAWDEMLSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide 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

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9488024
(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 8799309
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 40751028
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 29440459
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 9457472
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46661201
N-(1-phenylbutyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51183645
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9455725
(2R)-N-(furan-2-ylmethyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40550081
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 55366326
N-(cyclopropylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17410382
(2S)-2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 39816503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (CID 9488023) is (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide is CCC[C@@H](NC(=O)[C@H](C)Sc1nnc(C)n1-c1ccccc1C)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
The InChIKey is LMNJURCMYZEZCI-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-11-20(19-13-7-6-8-14-19)24-22(28)17(3)29-23-26-25-18(4)27(23)21-15-10-9-12-16(21)2/h6-10,12-15,17,20H,5,11H2,1-4H3,(H,24,28)/t17-,20+/m0/s1.
What are the key properties of (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide has a molecular weight of 408.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide is sourced from PubChem (CID 9488023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).