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

C17H11Cl2F3N4OS — CID 35989085

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H11Cl2F3N4OS/c18-10-3-1-9(2-4-10)15-24-16(26-25-15)28-8-14(27)23-13-6-5-11(19)7-12(13)17(20,21)22/h1-7H,8H2,(H,23,27)(H,24,25,26)
InChIKeyCZNQAMXVXVLREB-UHFFFAOYSA-N
MW447.27 g/mol
LogP5.53
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 35989085) has the molecular formula C17H11Cl2F3N4OS and a molecular weight of 447.27 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID35989085
Molecular FormulaC17H11Cl2F3N4OS
Molecular Weight447.27 g/mol
Exact Mass446.00
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H11Cl2F3N4OS/c18-10-3-1-9(2-4-10)15-24-16(26-25-15)28-8-14(27)23-13-6-5-11(19)7-12(13)17(20,21)22/h1-7H,8H2,(H,23,27)(H,24,25,26)
InChIKeyCZNQAMXVXVLREB-UHFFFAOYSA-N
XLogP5.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2604452
N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1296701
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35989116
2-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30520316
N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 51190620
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 35989150

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (CID 35989085) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CZNQAMXVXVLREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4OS/c18-10-3-1-9(2-4-10)15-24-16(26-25-15)28-8-14(27)23-13-6-5-11(19)7-12(13)17(20,21)22/h1-7H,8H2,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 447.27 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 35989085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).