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

C19H17N5OS2 — CID 22831163

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2SCC#N)n1-c1ccccc1
InChIInChI=1S/C19H17N5OS2/c1-14-22-23-19(24(14)15-7-3-2-4-8-15)27-13-18(25)21-16-9-5-6-10-17(16)26-12-11-20/h2-10H,12-13H2,1H3,(H,21,25)
InChIKeyCITYGQLWELCWCV-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.92
Rot. Bonds7

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

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 22831163) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID22831163
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccccc2SCC#N)n1-c1ccccc1
InChIInChI=1S/C19H17N5OS2/c1-14-22-23-19(24(14)15-7-3-2-4-8-15)27-13-18(25)21-16-9-5-6-10-17(16)26-12-11-20/h2-10H,12-13H2,1H3,(H,21,25)
InChIKeyCITYGQLWELCWCV-UHFFFAOYSA-N
XLogP3.92
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30065106
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 46636930
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4782102
N-(2-cyanophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2394618
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-5-ylacetamide
CID 41364691
N-(2-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093113
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126090549
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40569122
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 22831163) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccccc2SCC#N)n1-c1ccccc1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CITYGQLWELCWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-14-22-23-19(24(14)15-7-3-2-4-8-15)27-13-18(25)21-16-9-5-6-10-17(16)26-12-11-20/h2-10H,12-13H2,1H3,(H,21,25).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 22831163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).