9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H19FN4O — CID 4912483

IUPAC9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H19FN4O/c1-10-20-17-21-13-8-18(2,3)9-14(24)15(13)16(23(17)22-10)11-6-4-5-7-12(11)19/h4-7,16H,8-9H2,1-3H3,(H,20,21,22)
InChIKeyYJFIPWQVOYVORJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.38
Rot. Bonds1

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

9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4912483) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4912483
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)C(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C18H19FN4O/c1-10-20-17-21-13-8-18(2,3)9-14(24)15(13)16(23(17)22-10)11-6-4-5-7-12(11)19/h4-7,16H,8-9H2,1-3H3,(H,20,21,22)
InChIKeyYJFIPWQVOYVORJ-UHFFFAOYSA-N
XLogP3.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4912483) is 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)C(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YJFIPWQVOYVORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-10-20-17-21-13-8-18(2,3)9-14(24)15(13)16(23(17)22-10)11-6-4-5-7-12(11)19/h4-7,16H,8-9H2,1-3H3,(H,20,21,22).
What are the key properties of 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 326.38 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4912483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).