6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C13H8BrF3N4S — CID 155232207

IUPAC6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESNc1nc2c(-c3cccc(SC(F)(F)F)c3)cc(Br)cn2n1
InChIInChI=1S/C13H8BrF3N4S/c14-8-5-10(11-19-12(18)20-21(11)6-8)7-2-1-3-9(4-7)22-13(15,16)17/h1-6H,(H2,18,20)
InChIKeyDJQXJAWORXQLNW-UHFFFAOYSA-N
MW389.20 g/mol
LogP4.35
Rot. Bonds2

About 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 155232207) has the molecular formula C13H8BrF3N4S and a molecular weight of 389.20 g/mol. Its IUPAC name is 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID155232207
Molecular FormulaC13H8BrF3N4S
Molecular Weight389.20 g/mol
Exact Mass387.96
IUPAC Name6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESNc1nc2c(-c3cccc(SC(F)(F)F)c3)cc(Br)cn2n1
InChIInChI=1S/C13H8BrF3N4S/c14-8-5-10(11-19-12(18)20-21(11)6-8)7-2-1-3-9(4-7)22-13(15,16)17/h1-6H,(H2,18,20)
InChIKeyDJQXJAWORXQLNW-UHFFFAOYSA-N
XLogP4.35
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 155232207) is 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Nc1nc2c(-c3cccc(SC(F)(F)F)c3)cc(Br)cn2n1.
What is the InChIKey of 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is DJQXJAWORXQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N4S/c14-8-5-10(11-19-12(18)20-21(11)6-8)7-2-1-3-9(4-7)22-13(15,16)17/h1-6H,(H2,18,20).
What are the key properties of 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 389.20 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[3-(trifluoromethylsulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 155232207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).