7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C12H8F4N4OS — CID 162655125

IUPAC7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCC(F)(F)F
InChIInChI=1S/C12H8F4N4OS/c13-6-1-2-8-7(5-6)9(21)19(4-3-12(14,15)16)10-17-18-11(22)20(8)10/h1-2,5H,3-4H2,(H,18,22)
InChIKeyKQLVCCQCJZYYBX-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.80
Rot. Bonds2

About 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 162655125) has the molecular formula C12H8F4N4OS and a molecular weight of 332.28 g/mol. Its IUPAC name is 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID162655125
Molecular FormulaC12H8F4N4OS
Molecular Weight332.28 g/mol
Exact Mass332.04
IUPAC Name7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCC(F)(F)F
InChIInChI=1S/C12H8F4N4OS/c13-6-1-2-8-7(5-6)9(21)19(4-3-12(14,15)16)10-17-18-11(22)20(8)10/h1-2,5H,3-4H2,(H,18,22)
InChIKeyKQLVCCQCJZYYBX-UHFFFAOYSA-N
XLogP2.80
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 162655125) is 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCC(F)(F)F.
What is the InChIKey of 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KQLVCCQCJZYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4OS/c13-6-1-2-8-7(5-6)9(21)19(4-3-12(14,15)16)10-17-18-11(22)20(8)10/h1-2,5H,3-4H2,(H,18,22).
What are the key properties of 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 332.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-sulfanylidene-4-(3,3,3-trifluoropropyl)-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 162655125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).