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

C24H24N4O2 — CID 135699921

IUPAC2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)c1
InChIInChI=1S/C24H24N4O2/c1-14-5-4-6-16(11-14)21-20-18(12-24(2,3)13-19(20)30)25-23-26-22(27-28(21)23)15-7-9-17(29)10-8-15/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)
InChIKeyARQOKZQWNWXBIY-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.62
Rot. Bonds2

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

2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135699921) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135699921
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)c1
InChIInChI=1S/C24H24N4O2/c1-14-5-4-6-16(11-14)21-20-18(12-24(2,3)13-19(20)30)25-23-26-22(27-28(21)23)15-7-9-17(29)10-8-15/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)
InChIKeyARQOKZQWNWXBIY-UHFFFAOYSA-N
XLogP4.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685906
2-(3-methoxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135739987
6,6-dimethyl-2-(2-methylphenyl)-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670413
(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753781
9-(3-hydroxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135692911
9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135720901
2-(4-fluorophenyl)-9-(3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573877
9-(4-fluorophenyl)-2-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581122
2-(3-hydroxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135582159
2-(3-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685947
9-(3-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718872
9-(4-hydroxyphenyl)-6,6-dimethyl-2-naphthalen-1-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135779378

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135699921) is 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(O)cc4)nn32)c1.
What is the InChIKey of 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ARQOKZQWNWXBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-14-5-4-6-16(11-14)21-20-18(12-24(2,3)13-19(20)30)25-23-26-22(27-28(21)23)15-7-9-17(29)10-8-15/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 400.48 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135699921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).