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

C18H20N4O2 — CID 135616412

IUPAC9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cccc(C2C3=C(CC(C)CC3=O)Nc3ncnn32)c1
InChIInChI=1S/C18H20N4O2/c1-3-24-13-6-4-5-12(9-13)17-16-14(7-11(2)8-15(16)23)21-18-19-10-20-22(17)18/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,19,20,21)
InChIKeyDLEHIFQYWUMPEI-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.94
Rot. Bonds3

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

9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135616412) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135616412
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cccc(C2C3=C(CC(C)CC3=O)Nc3ncnn32)c1
InChIInChI=1S/C18H20N4O2/c1-3-24-13-6-4-5-12(9-13)17-16-14(7-11(2)8-15(16)23)21-18-19-10-20-22(17)18/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,19,20,21)
InChIKeyDLEHIFQYWUMPEI-UHFFFAOYSA-N
XLogP2.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135616412) is 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cccc(C2C3=C(CC(C)CC3=O)Nc3ncnn32)c1.
What is the InChIKey of 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DLEHIFQYWUMPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-24-13-6-4-5-12(9-13)17-16-14(7-11(2)8-15(16)23)21-18-19-10-20-22(17)18/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 324.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135616412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).