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

C13H12ClF3N4OS — CID 1136082

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C
InChIInChI=1S/C13H12ClF3N4OS/c1-7-19-20-12(21(7)2)23-6-11(22)18-10-5-8(13(15,16)17)3-4-9(10)14/h3-5H,6H2,1-2H3,(H,18,22)
InChIKeyWBDREANMUIMWQQ-UHFFFAOYSA-N
MW364.78 g/mol
LogP3.53
Rot. Bonds4

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1136082) has the molecular formula C13H12ClF3N4OS and a molecular weight of 364.78 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1136082
Molecular FormulaC13H12ClF3N4OS
Molecular Weight364.78 g/mol
Exact Mass364.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C
InChIInChI=1S/C13H12ClF3N4OS/c1-7-19-20-12(21(7)2)23-6-11(22)18-10-5-8(13(15,16)17)3-4-9(10)14/h3-5H,6H2,1-2H3,(H,18,22)
InChIKeyWBDREANMUIMWQQ-UHFFFAOYSA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 3232001
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-ethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073586
N-(2-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855124
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(2-chloro-phenyl)-urea
CID 645127
2-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 658870
N-(2-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150608

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1136082) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WBDREANMUIMWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4OS/c1-7-19-20-12(21(7)2)23-6-11(22)18-10-5-8(13(15,16)17)3-4-9(10)14/h3-5H,6H2,1-2H3,(H,18,22).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 364.78 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1136082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).