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

C12H12F2N4OS2 — CID 4122248

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H12F2N4OS2/c1-18-7-15-17-12(18)20-6-10(19)16-8-2-4-9(5-3-8)21-11(13)14/h2-5,7,11H,6H2,1H3,(H,16,19)
InChIKeyYTYGDOSNKJBOAM-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.86
Rot. Bonds6

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4122248) has the molecular formula C12H12F2N4OS2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4122248
Molecular FormulaC12H12F2N4OS2
Molecular Weight330.39 g/mol
Exact Mass330.04
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H12F2N4OS2/c1-18-7-15-17-12(18)20-6-10(19)16-8-2-4-9(5-3-8)21-11(13)14/h2-5,7,11H,6H2,1H3,(H,16,19)
InChIKeyYTYGDOSNKJBOAM-UHFFFAOYSA-N
XLogP2.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.86
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-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4122248) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YTYGDOSNKJBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS2/c1-18-7-15-17-12(18)20-6-10(19)16-8-2-4-9(5-3-8)21-11(13)14/h2-5,7,11H,6H2,1H3,(H,16,19).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 330.39 g/mol, XLogP of 2.86, 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-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4122248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).