2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C13H11F3N4OS — CID 3701026

IUPAC2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCc2nc3nc(SCCC(F)=C(F)F)nn3cc21
InChIInChI=1S/C13H11F3N4OS/c14-8(11(15)16)4-5-22-13-18-12-17-9-2-1-3-10(21)7(9)6-20(12)19-13/h6H,1-5H2
InChIKeyULEIQFCDLJSLFJ-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.20
Rot. Bonds4

About 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3701026) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3701026
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCc2nc3nc(SCCC(F)=C(F)F)nn3cc21
InChIInChI=1S/C13H11F3N4OS/c14-8(11(15)16)4-5-22-13-18-12-17-9-2-1-3-10(21)7(9)6-20(12)19-13/h6H,1-5H2
InChIKeyULEIQFCDLJSLFJ-UHFFFAOYSA-N
XLogP3.20
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3701026) is 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCc2nc3nc(SCCC(F)=C(F)F)nn3cc21.
What is the InChIKey of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ULEIQFCDLJSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c14-8(11(15)16)4-5-22-13-18-12-17-9-2-1-3-10(21)7(9)6-20(12)19-13/h6H,1-5H2.
What are the key properties of 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 328.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trifluorobut-3-enylsulfanyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3701026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).