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

C23H24ClN5O2S — CID 55539016

IUPAC2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
SMILESN#CC1(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)CCCCCC1
InChIInChI=1S/C23H24ClN5O2S/c24-18-9-7-17(8-10-18)21-27-28-22(29(21)14-19-6-5-13-31-19)32-15-20(30)26-23(16-25)11-3-1-2-4-12-23/h5-10,13H,1-4,11-12,14-15H2,(H,26,30)
InChIKeyRYQBRWFUCZEKOE-UHFFFAOYSA-N
MW470.00 g/mol
LogP5.06
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide (PubChem CID 55539016) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
PubChem CID55539016
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
SMILESN#CC1(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)CCCCCC1
InChIInChI=1S/C23H24ClN5O2S/c24-18-9-7-17(8-10-18)21-27-28-22(29(21)14-19-6-5-13-31-19)32-15-20(30)26-23(16-25)11-3-1-2-4-12-23/h5-10,13H,1-4,11-12,14-15H2,(H,26,30)
InChIKeyRYQBRWFUCZEKOE-UHFFFAOYSA-N
XLogP5.06
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 4012925
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 41117817
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047315
N'-[2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3980659
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41155172
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650299
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3820337
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 55399040

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide (CID 55539016) is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide is N#CC1(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)CCCCCC1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
The InChIKey is RYQBRWFUCZEKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c24-18-9-7-17(8-10-18)21-27-28-22(29(21)14-19-6-5-13-31-19)32-15-20(30)26-23(16-25)11-3-1-2-4-12-23/h5-10,13H,1-4,11-12,14-15H2,(H,26,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide?
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide has a molecular weight of 470.00 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide is sourced from PubChem (CID 55539016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).