2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

C19H16ClN5OS — CID 40568576

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nncn1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C19H16ClN5OS/c20-15-6-4-9-17(12-15)25-14-22-23-19(25)27-13-18(26)24(11-5-10-21)16-7-2-1-3-8-16/h1-4,6-9,12,14H,5,11,13H2
InChIKeyYJRXFPJWKVKPBV-UHFFFAOYSA-N
MW397.89 g/mol
LogP3.96
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (PubChem CID 40568576) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
PubChem CID40568576
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nncn1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C19H16ClN5OS/c20-15-6-4-9-17(12-15)25-14-22-23-19(25)27-13-18(26)24(11-5-10-21)16-7-2-1-3-8-16/h1-4,6-9,12,14H,5,11,13H2
InChIKeyYJRXFPJWKVKPBV-UHFFFAOYSA-N
XLogP3.96
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
N-benzyl-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78855170
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 7661151
2-[[2-(3-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 46337822
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
2-(3-chlorophenyl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 62504093
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)-N-(2-cyanoethyl)acetamide
CID 7420241
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide
CID 87018865
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 16510043
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (CID 40568576) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is N#CCCN(C(=O)CSc1nncn1-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The InChIKey is YJRXFPJWKVKPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c20-15-6-4-9-17(12-15)25-14-22-23-19(25)27-13-18(26)24(11-5-10-21)16-7-2-1-3-8-16/h1-4,6-9,12,14H,5,11,13H2.
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide has a molecular weight of 397.89 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is sourced from PubChem (CID 40568576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).