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

C22H20Cl2F2N4OS — CID 3282773

IUPAC2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)Nc1cc(F)ccc1F
InChIInChI=1S/C22H20Cl2F2N4OS/c23-13-6-8-16(17(24)10-13)21-28-29-22(30(21)15-4-2-1-3-5-15)32-12-20(31)27-19-11-14(25)7-9-18(19)26/h6-11,15H,1-5,12H2,(H,27,31)
InChIKeyUSZMECXUUVEDDR-UHFFFAOYSA-N
MW497.40 g/mol
LogP6.77
Rot. Bonds6

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

2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 3282773) has the molecular formula C22H20Cl2F2N4OS and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
PubChem CID3282773
Molecular FormulaC22H20Cl2F2N4OS
Molecular Weight497.40 g/mol
Exact Mass496.07
IUPAC Name2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)Nc1cc(F)ccc1F
InChIInChI=1S/C22H20Cl2F2N4OS/c23-13-6-8-16(17(24)10-13)21-28-29-22(30(21)15-4-2-1-3-5-15)32-12-20(31)27-19-11-14(25)7-9-18(19)26/h6-11,15H,1-5,12H2,(H,27,31)
InChIKeyUSZMECXUUVEDDR-UHFFFAOYSA-N
XLogP6.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4673349
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 7417025
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4269081
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 9024879
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2387903
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2082157
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3466271
N-(2-chloro-3-pyridinyl)-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240315
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4275295
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
N-(5-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7666135
N-(5-chloro-2-fluorophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 51244889

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide (CID 3282773) is 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)Nc1cc(F)ccc1F.
What is the InChIKey of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is USZMECXUUVEDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F2N4OS/c23-13-6-8-16(17(24)10-13)21-28-29-22(30(21)15-4-2-1-3-5-15)32-12-20(31)27-19-11-14(25)7-9-18(19)26/h6-11,15H,1-5,12H2,(H,27,31).
What are the key properties of 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 497.40 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 3282773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).