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

C15H12F2N4OS3 — CID 3906036

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2N4OS3/c16-14(17)25-10-5-3-9(4-6-10)18-12(22)8-24-15-19-13(20-21-15)11-2-1-7-23-11/h1-7,14H,8H2,(H,18,22)(H,19,20,21)
InChIKeyWIKDACUQDYHGDV-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.58
Rot. Bonds7

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3906036) has the molecular formula C15H12F2N4OS3 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3906036
Molecular FormulaC15H12F2N4OS3
Molecular Weight398.49 g/mol
Exact Mass398.01
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H12F2N4OS3/c16-14(17)25-10-5-3-9(4-6-10)18-12(22)8-24-15-19-13(20-21-15)11-2-1-7-23-11/h1-7,14H,8H2,(H,18,22)(H,19,20,21)
InChIKeyWIKDACUQDYHGDV-UHFFFAOYSA-N
XLogP4.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3906036) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2cccs2)n1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WIKDACUQDYHGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4OS3/c16-14(17)25-10-5-3-9(4-6-10)18-12(22)8-24-15-19-13(20-21-15)11-2-1-7-23-11/h1-7,14H,8H2,(H,18,22)(H,19,20,21).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3906036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).