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

C22H21Cl2N5OS — CID 55465556

IUPACN-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
SMILESCCn1c(SCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N5OS/c1-3-28-21(16-5-7-17(23)8-6-16)26-27-22(28)31-14-20(30)29(12-4-11-25)18-9-10-19(24)15(2)13-18/h5-10,13H,3-4,12,14H2,1-2H3
InChIKeyZLYAHBJJIZTDCX-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.62
Rot. Bonds8

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

N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (PubChem CID 55465556) has the molecular formula C22H21Cl2N5OS and a molecular weight of 474.42 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
PubChem CID55465556
Molecular FormulaC22H21Cl2N5OS
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC NameN-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
SMILESCCn1c(SCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N5OS/c1-3-28-21(16-5-7-17(23)8-6-16)26-27-22(28)31-14-20(30)29(12-4-11-25)18-9-10-19(24)15(2)13-18/h5-10,13H,3-4,12,14H2,1-2H3
InChIKeyZLYAHBJJIZTDCX-UHFFFAOYSA-N
XLogP5.62
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319517
N,N-bis(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239859
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46669970
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7625453
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N-(2-cyanoethyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 8838331
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 55481662
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 7170252
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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (CID 55465556) is N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is CCn1c(SCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
The InChIKey is ZLYAHBJJIZTDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5OS/c1-3-28-21(16-5-7-17(23)8-6-16)26-27-22(28)31-14-20(30)29(12-4-11-25)18-9-10-19(24)15(2)13-18/h5-10,13H,3-4,12,14H2,1-2H3.
What are the key properties of N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide has a molecular weight of 474.42 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 55465556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).