2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

C20H22N4O2S — CID 9458841

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N(C)[C@@H](C)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(15-7-5-4-6-8-15)24(2)18(25)13-27-20-21-19(22-23-20)16-9-11-17(26-3)12-10-16/h4-12,14H,13H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyUYHLIFNSOVREPF-AWEZNQCLSA-N
MW382.49 g/mol
LogP3.79
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 9458841) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
PubChem CID9458841
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N(C)[C@@H](C)c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(15-7-5-4-6-8-15)24(2)18(25)13-27-20-21-19(22-23-20)16-9-11-17(26-3)12-10-16/h4-12,14H,13H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyUYHLIFNSOVREPF-AWEZNQCLSA-N
XLogP3.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7716064
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079407
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1117424
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7896650
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
N-(benzylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7906357

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (CID 9458841) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide is COc1ccc(-c2nc(SCC(=O)N(C)[C@@H](C)c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is UYHLIFNSOVREPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14(15-7-5-4-6-8-15)24(2)18(25)13-27-20-21-19(22-23-20)16-9-11-17(26-3)12-10-16/h4-12,14H,13H2,1-3H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 9458841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).