2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C18H21ClN4OS — CID 40568364

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClN4OS/c19-15-7-4-8-16(11-15)23-13-21-22-18(23)25-12-17(24)20-10-9-14-5-2-1-3-6-14/h4-5,7-8,11,13H,1-3,6,9-10,12H2,(H,20,24)
InChIKeyXUSGQGFSUVNCEG-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.02
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 40568364) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID40568364
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClN4OS/c19-15-7-4-8-16(11-15)23-13-21-22-18(23)25-12-17(24)20-10-9-14-5-2-1-3-6-14/h4-5,7-8,11,13H,1-3,6,9-10,12H2,(H,20,24)
InChIKeyXUSGQGFSUVNCEG-UHFFFAOYSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide
CID 34712063
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16500215
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(cyclopropylmethoxy)propyl]acetamide
CID 46541462
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-diphenylpropyl)acetamide
CID 24667704
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
CID 9329985
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 33440574
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 40568364) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(CSc1nncn1-c1cccc(Cl)c1)NCCC1=CCCCC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is XUSGQGFSUVNCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c19-15-7-4-8-16(11-15)23-13-21-22-18(23)25-12-17(24)20-10-9-14-5-2-1-3-6-14/h4-5,7-8,11,13H,1-3,6,9-10,12H2,(H,20,24).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 376.91 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 40568364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).