2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

C19H20N4OS — CID 41133422

IUPAC2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCc1cccc(-c2nc(SCC(=O)N[C@H](C)c3ccccc3)n[nH]2)c1
InChIInChI=1S/C19H20N4OS/c1-13-7-6-10-16(11-13)18-21-19(23-22-18)25-12-17(24)20-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,24)(H,21,22,23)/t14-/m1/s1
InChIKeyQVQGRBQXLKPQEL-CQSZACIVSA-N
MW352.46 g/mol
LogP3.75
Rot. Bonds6

About 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 41133422) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID41133422
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCc1cccc(-c2nc(SCC(=O)N[C@H](C)c3ccccc3)n[nH]2)c1
InChIInChI=1S/C19H20N4OS/c1-13-7-6-10-16(11-13)18-21-19(23-22-18)25-12-17(24)20-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,24)(H,21,22,23)/t14-/m1/s1
InChIKeyQVQGRBQXLKPQEL-CQSZACIVSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
N-[(1S)-1-phenylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457349
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7028863
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42894088
N-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925681
5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
CID 834033
N-(2,5-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 959558
(2R)-N-ethyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
CID 8848686

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (CID 41133422) is 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is Cc1cccc(-c2nc(SCC(=O)N[C@H](C)c3ccccc3)n[nH]2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is QVQGRBQXLKPQEL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-7-6-10-16(11-13)18-21-19(23-22-18)25-12-17(24)20-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,24)(H,21,22,23)/t14-/m1/s1.
What are the key properties of 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 352.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 41133422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).