N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H10F2N4OS2 — CID 8706714

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H10F2N4OS2/c12-10(13)20-8-3-1-7(2-4-8)16-9(18)5-19-11-14-6-15-17-11/h1-4,6,10H,5H2,(H,16,18)(H,14,15,17)
InChIKeyLEAHBBRIVXLZTH-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.85
Rot. Bonds6

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 8706714) has the molecular formula C11H10F2N4OS2 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID8706714
Molecular FormulaC11H10F2N4OS2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H10F2N4OS2/c12-10(13)20-8-3-1-7(2-4-8)16-9(18)5-19-11-14-6-15-17-11/h1-4,6,10H,5H2,(H,16,18)(H,14,15,17)
InChIKeyLEAHBBRIVXLZTH-UHFFFAOYSA-N
XLogP2.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 8706714) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is LEAHBBRIVXLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4OS2/c12-10(13)20-8-3-1-7(2-4-8)16-9(18)5-19-11-14-6-15-17-11/h1-4,6,10H,5H2,(H,16,18)(H,14,15,17).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 316.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 8706714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).