9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C20H23FN4O2 — CID 135600813

IUPAC9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(CCCO)nn1C2c1ccc(F)cc1
InChIInChI=1S/C20H23FN4O2/c1-20(2)10-14-17(15(27)11-20)18(12-5-7-13(21)8-6-12)25-19(22-14)23-16(24-25)4-3-9-26/h5-8,18,26H,3-4,9-11H2,1-2H3,(H,22,23,24)
InChIKeyXMCYPUUVZFNQGJ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.00
Rot. Bonds4

About 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135600813) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135600813
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(CCCO)nn1C2c1ccc(F)cc1
InChIInChI=1S/C20H23FN4O2/c1-20(2)10-14-17(15(27)11-20)18(12-5-7-13(21)8-6-12)25-19(22-14)23-16(24-25)4-3-9-26/h5-8,18,26H,3-4,9-11H2,1-2H3,(H,22,23,24)
InChIKeyXMCYPUUVZFNQGJ-UHFFFAOYSA-N
XLogP3.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135600813) is 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(CCCO)nn1C2c1ccc(F)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XMCYPUUVZFNQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-20(2)10-14-17(15(27)11-20)18(12-5-7-13(21)8-6-12)25-19(22-14)23-16(24-25)4-3-9-26/h5-8,18,26H,3-4,9-11H2,1-2H3,(H,22,23,24).
What are the key properties of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 370.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135600813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).