N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21ClN4O2S — CID 7417100

IUPACN-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN4O2S/c21-15-9-4-5-10-16(15)22-18(26)13-28-20-24-23-19(17-11-6-12-27-17)25(20)14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2,(H,22,26)
InChIKeyJHCDVIDUJZAGCI-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.43
Rot. Bonds6

About N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7417100) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7417100
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN4O2S/c21-15-9-4-5-10-16(15)22-18(26)13-28-20-24-23-19(17-11-6-12-27-17)25(20)14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2,(H,22,26)
InChIKeyJHCDVIDUJZAGCI-UHFFFAOYSA-N
XLogP5.43
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21380548
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7030479
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 7417025
N-(3-acetylphenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777717
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 7818038
N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213251
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7817817
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 41317411

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7417100) is N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JHCDVIDUJZAGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c21-15-9-4-5-10-16(15)22-18(26)13-28-20-24-23-19(17-11-6-12-27-17)25(20)14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2,(H,22,26).
What are the key properties of N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7417100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).