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

C24H24N4O3 — CID 135575441

IUPAC2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccc(OC)cc2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C24H24N4O3/c1-3-31-18-13-9-16(10-14-18)23-26-24-25-19-5-4-6-20(29)21(19)22(28(24)27-23)15-7-11-17(30-2)12-8-15/h7-14,22H,3-6H2,1-2H3,(H,25,26,27)
InChIKeyNUTONXLYUYSFRS-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.37
Rot. Bonds5

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

2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135575441) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135575441
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccc(OC)cc2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C24H24N4O3/c1-3-31-18-13-9-16(10-14-18)23-26-24-25-19-5-4-6-20(29)21(19)22(28(24)27-23)15-7-11-17(30-2)12-8-15/h7-14,22H,3-6H2,1-2H3,(H,25,26,27)
InChIKeyNUTONXLYUYSFRS-UHFFFAOYSA-N
XLogP4.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135575441) is 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(-c2nc3n(n2)C(c2ccc(OC)cc2)C2=C(CCCC2=O)N3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NUTONXLYUYSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-31-18-13-9-16(10-14-18)23-26-24-25-19-5-4-6-20(29)21(19)22(28(24)27-23)15-7-11-17(30-2)12-8-15/h7-14,22H,3-6H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135575441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).