N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H21N5OS — CID 24569849

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nncn2-c2ccccc2)cc1C
InChIInChI=1S/C21H21N5OS/c1-16-9-10-19(13-17(16)2)25(12-6-11-22)20(27)14-28-21-24-23-15-26(21)18-7-4-3-5-8-18/h3-5,7-10,13,15H,6,12,14H2,1-2H3
InChIKeyVSEJIBKJVFKSDW-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.92
Rot. Bonds7

About N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24569849) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID24569849
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nncn2-c2ccccc2)cc1C
InChIInChI=1S/C21H21N5OS/c1-16-9-10-19(13-17(16)2)25(12-6-11-22)20(27)14-28-21-24-23-15-26(21)18-7-4-3-5-8-18/h3-5,7-10,13,15H,6,12,14H2,1-2H3
InChIKeyVSEJIBKJVFKSDW-UHFFFAOYSA-N
XLogP3.92
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 40568576
N-(2-cyanoethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 42381688
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669556
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24584647
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42326083
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46667912
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112805473
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24572191
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide
CID 24600197
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24571297

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24569849) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(N(CCC#N)C(=O)CSc2nncn2-c2ccccc2)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VSEJIBKJVFKSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-16-9-10-19(13-17(16)2)25(12-6-11-22)20(27)14-28-21-24-23-15-26(21)18-7-4-3-5-8-18/h3-5,7-10,13,15H,6,12,14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24569849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).