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

C23H22N4O2 — CID 4059301

IUPAC9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1ccc(O)cc1
InChIInChI=1S/C23H22N4O2/c1-23(2)12-17-19(18(29)13-23)20(14-8-10-16(28)11-9-14)27-22(24-17)25-21(26-27)15-6-4-3-5-7-15/h3-11,20,28H,12-13H2,1-2H3,(H,24,25,26)
InChIKeyXUDJVUOPGHUYDI-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.31
Rot. Bonds2

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

9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4059301) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4059301
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1ccc(O)cc1
InChIInChI=1S/C23H22N4O2/c1-23(2)12-17-19(18(29)13-23)20(14-8-10-16(28)11-9-14)27-22(24-17)25-21(26-27)15-6-4-3-5-7-15/h3-11,20,28H,12-13H2,1-2H3,(H,24,25,26)
InChIKeyXUDJVUOPGHUYDI-UHFFFAOYSA-N
XLogP4.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4059301) is 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1ccc(O)cc1.
What is the InChIKey of 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XUDJVUOPGHUYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-23(2)12-17-19(18(29)13-23)20(14-8-10-16(28)11-9-14)27-22(24-17)25-21(26-27)15-6-4-3-5-7-15/h3-11,20,28H,12-13H2,1-2H3,(H,24,25,26).
What are the key properties of 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 386.46 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4059301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).