2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide

C20H21N5O2S — CID 75391835

IUPAC2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)cc1
InChIInChI=1S/C20H21N5O2S/c1-13-22-20(25-24-13)16-5-3-4-15(10-16)11-21-19(27)12-28-18-8-6-17(7-9-18)23-14(2)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyXAMGYFLMDHTVHS-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.15
Rot. Bonds7

About 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide

2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide (PubChem CID 75391835) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide
PubChem CID75391835
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)cc1
InChIInChI=1S/C20H21N5O2S/c1-13-22-20(25-24-13)16-5-3-4-15(10-16)11-21-19(27)12-28-18-8-6-17(7-9-18)23-14(2)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyXAMGYFLMDHTVHS-UHFFFAOYSA-N
XLogP3.15
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 55825920
N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 167807626
2-(3,4-difluorophenyl)sulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 49423914
N-[(4-acetamidophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 18153979
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
4-fluoro-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55893772
2-(4-acetamidophenyl)sulfanyl-N-ethylacetamide
CID 35964472
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643
2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
CID 55749581
N-[(3-imidazol-1-ylphenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71984187
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide (CID 75391835) is 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide is CC(=O)Nc1ccc(SCC(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide?
The InChIKey is XAMGYFLMDHTVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-22-20(25-24-13)16-5-3-4-15(10-16)11-21-19(27)12-28-18-8-6-17(7-9-18)23-14(2)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide?
2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 75391835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).