3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine

C16H15F2N3S — CID 11702482

IUPAC3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12
InChIInChI=1S/C16H15F2N3S/c1-16(2,3)15-20-19-14-7-5-11(9-21(14)15)22-13-6-4-10(17)8-12(13)18/h4-9H,1-3H3
InChIKeyQBRGSYLNUUOUBB-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.46
Rot. Bonds2

About 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine

3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 11702482) has the molecular formula C16H15F2N3S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID11702482
Molecular FormulaC16H15F2N3S
Molecular Weight319.38 g/mol
Exact Mass319.10
IUPAC Name3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12
InChIInChI=1S/C16H15F2N3S/c1-16(2,3)15-20-19-14-7-5-11(9-21(14)15)22-13-6-4-10(17)8-12(13)18/h4-9H,1-3H3
InChIKeyQBRGSYLNUUOUBB-UHFFFAOYSA-N
XLogP4.46
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
3-[Chloro(difluoro)methyl][1,2,4]triazolo[4,3-b]pyridazin-6-yl 2-pyridinyl sulfide
CID 5165902
6-((3-Fluorobenzyl)thio)-3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190718
3-(4-Fluorophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 726694
5-Chloro-6-(2,4-difluorophenylthio)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 11717079
7-Chloro-6-(2,4-difluorophenylthio)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 46226944
6-(2,4-Difluorophenyl)sulfanyl-3-(4-ethenyl-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 46226948
6-(2,4-Difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 46227809
6-[(2,4-Difluorophenyl)thio]-3-isopropyl[1,2,4]triazolo[4,3-a]pyridine hydrochloride
CID 46227812
6-(2,4-Difluorophenyl)sulfanyl-3-(1-methylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 46227815
Pentafluoro-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-lambda6-sulfane
CID 87206909
Ruzadolane
CID 65925

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine (CID 11702482) is 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.
What is the InChIKey of 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is QBRGSYLNUUOUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3S/c1-16(2,3)15-20-19-14-7-5-11(9-21(14)15)22-13-6-4-10(17)8-12(13)18/h4-9H,1-3H3.
What are the key properties of 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 319.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 11702482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).