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

C20H20N4O2S — CID 3140956

IUPACN-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-4-10-18(11-5-13)24-15(3)22-23-20(24)27-12-19(26)21-17-8-6-16(7-9-17)14(2)25/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyKCVRQRAELFLXFH-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.82
Rot. Bonds6

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

N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3140956) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3140956
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-4-10-18(11-5-13)24-15(3)22-23-20(24)27-12-19(26)21-17-8-6-16(7-9-17)14(2)25/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyKCVRQRAELFLXFH-UHFFFAOYSA-N
XLogP3.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538144
N-(3-fluoro-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862282
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1318375
N-(4-acetylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155882
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 9361371
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1316163
N-(3,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005550
2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1374471
4-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2041329
dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19644234
N-(2-fluoro-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538070

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3140956) is N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KCVRQRAELFLXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-4-10-18(11-5-13)24-15(3)22-23-20(24)27-12-19(26)21-17-8-6-16(7-9-17)14(2)25/h4-11H,12H2,1-3H3,(H,21,26).
What are the key properties of N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3140956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).