6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C16H11F3N4O — CID 3161781

IUPAC6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)Cc2nc3nc(C(F)(F)F)nn3cc21
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)14-21-15-20-12-6-10(9-4-2-1-3-5-9)7-13(24)11(12)8-23(15)22-14/h1-5,8,10H,6-7H2
InChIKeyBWXQYCBCNLSICT-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.06
Rot. Bonds1

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

6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3161781) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3161781
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)Cc2nc3nc(C(F)(F)F)nn3cc21
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)14-21-15-20-12-6-10(9-4-2-1-3-5-9)7-13(24)11(12)8-23(15)22-14/h1-5,8,10H,6-7H2
InChIKeyBWXQYCBCNLSICT-UHFFFAOYSA-N
XLogP3.06
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3161781) is 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccccc2)Cc2nc3nc(C(F)(F)F)nn3cc21.
What is the InChIKey of 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BWXQYCBCNLSICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)14-21-15-20-12-6-10(9-4-2-1-3-5-9)7-13(24)11(12)8-23(15)22-14/h1-5,8,10H,6-7H2.
What are the key properties of 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 332.29 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3161781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).