N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H16ClF3N4OS — CID 27628739

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N4OS/c18-10-3-6-13(12(7-10)17(19,20)21)22-14(26)8-27-16-24-23-15(9-1-2-9)25(16)11-4-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,22,26)
InChIKeyUBMQDQQTILIECR-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.89
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 27628739) has the molecular formula C17H16ClF3N4OS and a molecular weight of 416.86 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID27628739
Molecular FormulaC17H16ClF3N4OS
Molecular Weight416.86 g/mol
Exact Mass416.07
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N4OS/c18-10-3-6-13(12(7-10)17(19,20)21)22-14(26)8-27-16-24-23-15(9-1-2-9)25(16)11-4-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,22,26)
InChIKeyUBMQDQQTILIECR-UHFFFAOYSA-N
XLogP4.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7666135
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 9024879
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 27094013
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 3338455
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7665218
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9440214
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518765
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8971120
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 16505741
N-(5-chloro-2-methylphenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8722910
N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8971129

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 27628739) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UBMQDQQTILIECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4OS/c18-10-3-6-13(12(7-10)17(19,20)21)22-14(26)8-27-16-24-23-15(9-1-2-9)25(16)11-4-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,22,26).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 416.86 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 27628739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).