N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C20H21N5O2S — CID 86860304

IUPACN-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCC(=O)N(C)c1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H21N5O2S/c1-13-5-4-6-15(11-13)19-22-23-20(28)25(19)12-18(27)21-16-7-9-17(10-8-16)24(3)14(2)26/h4-11H,12H2,1-3H3,(H,21,27)(H,23,28)
InChIKeyCPRYKESNJXGGIR-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.54
Rot. Bonds5

About N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 86860304) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID86860304
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCC(=O)N(C)c1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H21N5O2S/c1-13-5-4-6-15(11-13)19-22-23-20(28)25(19)12-18(27)21-16-7-9-17(10-8-16)24(3)14(2)26/h4-11H,12H2,1-3H3,(H,21,27)(H,23,28)
InChIKeyCPRYKESNJXGGIR-UHFFFAOYSA-N
XLogP3.54
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 86860304) is N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CC(=O)N(C)c1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)cc1.
What is the InChIKey of N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is CPRYKESNJXGGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-5-4-6-15(11-13)19-22-23-20(28)25(19)12-18(27)21-16-7-9-17(10-8-16)24(3)14(2)26/h4-11H,12H2,1-3H3,(H,21,27)(H,23,28).
What are the key properties of N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 86860304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).