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

C24H24N4O2 — CID 135685924

IUPAC2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C24H24N4O2/c1-24(2)13-18-20(19(29)14-24)21(15-7-5-4-6-8-15)28-23(25-18)26-22(27-28)16-9-11-17(30-3)12-10-16/h4-12,21H,13-14H2,1-3H3,(H,25,26,27)
InChIKeyMXNAVKUTGFPDRO-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.61
Rot. Bonds3

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

2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135685924) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135685924
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C24H24N4O2/c1-24(2)13-18-20(19(29)14-24)21(15-7-5-4-6-8-15)28-23(25-18)26-22(27-28)16-9-11-17(30-3)12-10-16/h4-12,21H,13-14H2,1-3H3,(H,25,26,27)
InChIKeyMXNAVKUTGFPDRO-UHFFFAOYSA-N
XLogP4.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135685924) is 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(-c2nc3n(n2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MXNAVKUTGFPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-24(2)13-18-20(19(29)14-24)21(15-7-5-4-6-8-15)28-23(25-18)26-22(27-28)16-9-11-17(30-3)12-10-16/h4-12,21H,13-14H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-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 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135685924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).