N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide

C22H23N5OS — CID 2088074

IUPACN-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C22H23N5OS/c1-3-26-21(18-8-5-4-6-9-18)24-25-22(26)29-16-20(28)27(15-7-14-23)19-12-10-17(2)11-13-19/h4-6,8-13H,3,7,15-16H2,1-2H3
InChIKeyAAIUQESXWKATJW-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.31
Rot. Bonds8

About N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide

N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 2088074) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID2088074
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C22H23N5OS/c1-3-26-21(18-8-5-4-6-9-18)24-25-22(26)29-16-20(28)27(15-7-14-23)19-12-10-17(2)11-13-19/h4-6,8-13H,3,7,15-16H2,1-2H3
InChIKeyAAIUQESXWKATJW-UHFFFAOYSA-N
XLogP4.31
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N,N-bis(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239859
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7625453
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319517
N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 55465556
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
N-(2-cyanoethyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 8838331
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16541143
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7692214

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide (CID 2088074) is N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide is CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is AAIUQESXWKATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-3-26-21(18-8-5-4-6-9-18)24-25-22(26)29-16-20(28)27(15-7-14-23)19-12-10-17(2)11-13-19/h4-6,8-13H,3,7,15-16H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 405.53 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2088074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).