pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane

C13H7F8N3S — CID 87206909

IUPACpentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane
SMILESFC(F)(F)c1nnc2ccc(-c3ccc(S(F)(F)(F)(F)F)cc3)cn12
InChIInChI=1S/C13H7F8N3S/c14-13(15,16)12-23-22-11-6-3-9(7-24(11)12)8-1-4-10(5-2-8)25(17,18,19,20)21/h1-7H
InChIKeyOKOGSMXJOCMRCG-UHFFFAOYSA-N
MW389.27 g/mol
LogP6.07
Rot. Bonds2

About pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane

pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane (PubChem CID 87206909) has the molecular formula C13H7F8N3S and a molecular weight of 389.27 g/mol. Its IUPAC name is pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane
PubChem CID87206909
Molecular FormulaC13H7F8N3S
Molecular Weight389.27 g/mol
Exact Mass389.02
IUPAC Namepentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane
SMILESFC(F)(F)c1nnc2ccc(-c3ccc(S(F)(F)(F)(F)F)cc3)cn12
InChIInChI=1S/C13H7F8N3S/c14-13(15,16)12-23-22-11-6-3-9(7-24(11)12)8-1-4-10(5-2-8)25(17,18,19,20)21/h1-7H
InChIKeyOKOGSMXJOCMRCG-UHFFFAOYSA-N
XLogP6.07
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.27
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane (CID 87206909) is pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane is FC(F)(F)c1nnc2ccc(-c3ccc(S(F)(F)(F)(F)F)cc3)cn12.
What is the InChIKey of pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane?
The InChIKey is OKOGSMXJOCMRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F8N3S/c14-13(15,16)12-23-22-11-6-3-9(7-24(11)12)8-1-4-10(5-2-8)25(17,18,19,20)21/h1-7H.
What are the key properties of pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane?
pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane has a molecular weight of 389.27 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 87206909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).