5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine

C9H4F6N4S — CID 2744607

IUPAC5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESFC(F)(F)c1ccc(Sc2n[nH]c(C(F)(F)F)n2)nc1
InChIInChI=1S/C9H4F6N4S/c10-8(11,12)4-1-2-5(16-3-4)20-7-17-6(18-19-7)9(13,14)15/h1-3H,(H,17,18,19)
InChIKeyKBAJBABISRBPCN-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.39
Rot. Bonds2

About 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine

5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine (PubChem CID 2744607) has the molecular formula C9H4F6N4S and a molecular weight of 314.21 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
PubChem CID2744607
Molecular FormulaC9H4F6N4S
Molecular Weight314.21 g/mol
Exact Mass314.01
IUPAC Name5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESFC(F)(F)c1ccc(Sc2n[nH]c(C(F)(F)F)n2)nc1
InChIInChI=1S/C9H4F6N4S/c10-8(11,12)4-1-2-5(16-3-4)20-7-17-6(18-19-7)9(13,14)15/h1-3H,(H,17,18,19)
InChIKeyKBAJBABISRBPCN-UHFFFAOYSA-N
XLogP3.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The IUPAC name of 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine (CID 2744607) is 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine.
What is the SMILES notation for 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The canonical SMILES for 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine is FC(F)(F)c1ccc(Sc2n[nH]c(C(F)(F)F)n2)nc1.
What is the InChIKey of 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The InChIKey is KBAJBABISRBPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N4S/c10-8(11,12)4-1-2-5(16-3-4)20-7-17-6(18-19-7)9(13,14)15/h1-3H,(H,17,18,19).
What are the key properties of 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine?
5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine has a molecular weight of 314.21 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine is sourced from PubChem (CID 2744607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).