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

C19H16N6O2S — CID 8708644

IUPAC2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
SMILESCC(=O)Nc1ccc(-c2nc(SCC(=O)Nc3ccccc3C#N)n[nH]2)cc1
InChIInChI=1S/C19H16N6O2S/c1-12(26)21-15-8-6-13(7-9-15)18-23-19(25-24-18)28-11-17(27)22-16-5-3-2-4-14(16)10-20/h2-9H,11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyLFQLOWHTKPPDKB-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.03
Rot. Bonds6

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

2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (PubChem CID 8708644) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
PubChem CID8708644
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
SMILESCC(=O)Nc1ccc(-c2nc(SCC(=O)Nc3ccccc3C#N)n[nH]2)cc1
InChIInChI=1S/C19H16N6O2S/c1-12(26)21-15-8-6-13(7-9-15)18-23-19(25-24-18)28-11-17(27)22-16-5-3-2-4-14(16)10-20/h2-9H,11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyLFQLOWHTKPPDKB-UHFFFAOYSA-N
XLogP3.03
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 5109617
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
2-(4-acetamidoanilino)-N-(2-cyanophenyl)acetamide
CID 109010015
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817801
N-(2-acetylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538094
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19060613
N-(2-methylsulfonylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8738830
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818642
N-(2-cyanophenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607244
N,N-dimethyl-4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7818799

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The IUPAC name of 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (CID 8708644) is 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The canonical SMILES for 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is CC(=O)Nc1ccc(-c2nc(SCC(=O)Nc3ccccc3C#N)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The InChIKey is LFQLOWHTKPPDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-12(26)21-15-8-6-13(7-9-15)18-23-19(25-24-18)28-11-17(27)22-16-5-3-2-4-14(16)10-20/h2-9H,11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25).
What are the key properties of 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide has a molecular weight of 392.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is sourced from PubChem (CID 8708644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).