9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C16H14F2N4O2 — CID 2969232

IUPAC9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccccc1OC(F)F)n1ncnc1N2
InChIInChI=1S/C16H14F2N4O2/c17-15(18)24-12-7-2-1-4-9(12)14-13-10(5-3-6-11(13)23)21-16-19-8-20-22(14)16/h1-2,4,7-8,14-15H,3,5-6H2,(H,19,20,21)
InChIKeyIVCGVCTZDOQZAF-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.90
Rot. Bonds3

About 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2969232) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2969232
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccccc1OC(F)F)n1ncnc1N2
InChIInChI=1S/C16H14F2N4O2/c17-15(18)24-12-7-2-1-4-9(12)14-13-10(5-3-6-11(13)23)21-16-19-8-20-22(14)16/h1-2,4,7-8,14-15H,3,5-6H2,(H,19,20,21)
InChIKeyIVCGVCTZDOQZAF-UHFFFAOYSA-N
XLogP2.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2969232) is 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccccc1OC(F)F)n1ncnc1N2.
What is the InChIKey of 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IVCGVCTZDOQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c17-15(18)24-12-7-2-1-4-9(12)14-13-10(5-3-6-11(13)23)21-16-19-8-20-22(14)16/h1-2,4,7-8,14-15H,3,5-6H2,(H,19,20,21).
What are the key properties of 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 332.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(difluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2969232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).