2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

C20H18ClN5OS — CID 7240607

IUPAC2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C20H18ClN5OS/c1-25(13-5-12-22)18(27)14-28-20-24-23-19(15-8-10-16(21)11-9-15)26(20)17-6-3-2-4-7-17/h2-4,6-11H,5,13-14H2,1H3
InChIKeyOAQKPDVLBIRDCD-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.05
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 7240607) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID7240607
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C20H18ClN5OS/c1-25(13-5-12-22)18(27)14-28-20-24-23-19(15-8-10-16(21)11-9-15)26(20)17-6-3-2-4-7-17/h2-4,6-11H,5,13-14H2,1H3
InChIKeyOAQKPDVLBIRDCD-UHFFFAOYSA-N
XLogP4.05
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7625453
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 112782677
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55675292
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 7170252
N-(1-cyanopropan-2-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 56523570
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 34652272
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 60609873
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568091

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (CID 7240607) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is OAQKPDVLBIRDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-25(13-5-12-22)18(27)14-28-20-24-23-19(15-8-10-16(21)11-9-15)26(20)17-6-3-2-4-7-17/h2-4,6-11H,5,13-14H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 411.92 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 7240607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).