9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H24N4O3 — CID 135554035

IUPAC9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(-c3cccc(OC)c3)nn21
InChIInChI=1S/C24H24N4O3/c1-3-31-20-13-5-4-10-17(20)22-21-18(11-7-12-19(21)29)25-24-26-23(27-28(22)24)15-8-6-9-16(14-15)30-2/h4-6,8-10,13-14,22H,3,7,11-12H2,1-2H3,(H,25,26,27)
InChIKeyNJICNQADBCSBGI-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.37
Rot. Bonds5

About 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135554035) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135554035
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(-c3cccc(OC)c3)nn21
InChIInChI=1S/C24H24N4O3/c1-3-31-20-13-5-4-10-17(20)22-21-18(11-7-12-19(21)29)25-24-26-23(27-28(22)24)15-8-6-9-16(14-15)30-2/h4-6,8-10,13-14,22H,3,7,11-12H2,1-2H3,(H,25,26,27)
InChIKeyNJICNQADBCSBGI-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 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135554035) is 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(-c3cccc(OC)c3)nn21.
What is the InChIKey of 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is NJICNQADBCSBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-31-20-13-5-4-10-17(20)22-21-18(11-7-12-19(21)29)25-24-26-23(27-28(22)24)15-8-6-9-16(14-15)30-2/h4-6,8-10,13-14,22H,3,7,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-ethoxyphenyl)-2-(3-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 9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135554035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).