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

C13H11F5N4OS2 — CID 5122158

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F5N4OS2/c1-22-10(13(16,17)18)20-21-12(22)24-6-9(23)19-7-2-4-8(5-3-7)25-11(14)15/h2-5,11H,6H2,1H3,(H,19,23)
InChIKeyPPGQECQFTPOANQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.88
Rot. Bonds6

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5122158) has the molecular formula C13H11F5N4OS2 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5122158
Molecular FormulaC13H11F5N4OS2
Molecular Weight398.38 g/mol
Exact Mass398.03
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F5N4OS2/c1-22-10(13(16,17)18)20-21-12(22)24-6-9(23)19-7-2-4-8(5-3-7)25-11(14)15/h2-5,11H,6H2,1H3,(H,19,23)
InChIKeyPPGQECQFTPOANQ-UHFFFAOYSA-N
XLogP3.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5122158) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1C(F)(F)F.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PPGQECQFTPOANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N4OS2/c1-22-10(13(16,17)18)20-21-12(22)24-6-9(23)19-7-2-4-8(5-3-7)25-11(14)15/h2-5,11H,6H2,1H3,(H,19,23).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5122158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).