7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C15H10F4N4S — CID 1477331

IUPAC7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)=C(F)CCSc1nc2nccc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C15H10F4N4S/c16-10-3-1-9(2-4-10)12-5-7-20-14-21-15(22-23(12)14)24-8-6-11(17)13(18)19/h1-5,7H,6,8H2
InChIKeyXXXCXOLQMBONNF-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.49
Rot. Bonds5

About 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1477331) has the molecular formula C15H10F4N4S and a molecular weight of 354.33 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1477331
Molecular FormulaC15H10F4N4S
Molecular Weight354.33 g/mol
Exact Mass354.06
IUPAC Name7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)=C(F)CCSc1nc2nccc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C15H10F4N4S/c16-10-3-1-9(2-4-10)12-5-7-20-14-21-15(22-23(12)14)24-8-6-11(17)13(18)19/h1-5,7H,6,8H2
InChIKeyXXXCXOLQMBONNF-UHFFFAOYSA-N
XLogP4.49
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1477331) is 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)=C(F)CCSc1nc2nccc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XXXCXOLQMBONNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4S/c16-10-3-1-9(2-4-10)12-5-7-20-14-21-15(22-23(12)14)24-8-6-11(17)13(18)19/h1-5,7H,6,8H2.
What are the key properties of 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 354.33 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1477331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).