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

C22H26N4OS — CID 9458460

IUPAC2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1nnc(C)n1-c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C22H26N4OS/c1-4-9-20(18-11-6-5-7-12-18)23-21(27)15-28-22-25-24-17(3)26(22)19-13-8-10-16(2)14-19/h5-8,10-14,20H,4,9,15H2,1-3H3,(H,23,27)/t20-/m0/s1
InChIKeyWXYSXSACLXRPMJ-FQEVSTJZSA-N
MW394.54 g/mol
LogP4.63
Rot. Bonds8

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

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide (PubChem CID 9458460) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
PubChem CID9458460
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
SMILESCCC[C@H](NC(=O)CSc1nnc(C)n1-c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C22H26N4OS/c1-4-9-20(18-11-6-5-7-12-18)23-21(27)15-28-22-25-24-17(3)26(22)19-13-8-10-16(2)14-19/h5-8,10-14,20H,4,9,15H2,1-3H3,(H,23,27)/t20-/m0/s1
InChIKeyWXYSXSACLXRPMJ-FQEVSTJZSA-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

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Related Compounds

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18081756
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9488024
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 16514278
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 9458424
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7257168
ethyl N-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7257180
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797573
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 55366523
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 55371877
N-[(2R)-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40584246
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The IUPAC name of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide (CID 9458460) is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide is CCC[C@H](NC(=O)CSc1nnc(C)n1-c1cccc(C)c1)c1ccccc1.
What is the InChIKey of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
The InChIKey is WXYSXSACLXRPMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-4-9-20(18-11-6-5-7-12-18)23-21(27)15-28-22-25-24-17(3)26(22)19-13-8-10-16(2)14-19/h5-8,10-14,20H,4,9,15H2,1-3H3,(H,23,27)/t20-/m0/s1.
What are the key properties of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide?
2-[[5-methyl-4-(3-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-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide is sourced from PubChem (CID 9458460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).