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

C22H26N4OS — CID 9488024

IUPAC2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1nnc(C)n1-c1ccccc1C)c1ccccc1
InChIInChI=1S/C22H26N4OS/c1-4-10-19(18-12-6-5-7-13-18)23-21(27)15-28-22-25-24-17(3)26(22)20-14-9-8-11-16(20)2/h5-9,11-14,19H,4,10,15H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyATROOZGBNXMRJR-IBGZPJMESA-N
MW394.54 g/mol
LogP4.63
Rot. Bonds8

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

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide (PubChem CID 9488024) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
PubChem CID9488024
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1nnc(C)n1-c1ccccc1C)c1ccccc1
InChIInChI=1S/C22H26N4OS/c1-4-10-19(18-12-6-5-7-13-18)23-21(27)15-28-22-25-24-17(3)26(22)20-14-9-8-11-16(20)2/h5-9,11-14,19H,4,10,15H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyATROOZGBNXMRJR-IBGZPJMESA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9458460
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797573
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46608257
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 55366523
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797853
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425707
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 40663614
N-[2-(3-methylbutoxy)ethyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 60529563

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide (CID 9488024) is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide is CCC[C@H](NC(=O)CSc1nnc(C)n1-c1ccccc1C)c1ccccc1.
What is the InChIKey of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The InChIKey is ATROOZGBNXMRJR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4OS/c1-4-10-19(18-12-6-5-7-13-18)23-21(27)15-28-22-25-24-17(3)26(22)20-14-9-8-11-16(20)2/h5-9,11-14,19H,4,10,15H2,1-3H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide is sourced from PubChem (CID 9488024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).