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

C23H20N4O3 — CID 135768844

IUPAC9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)c1
InChIInChI=1S/C23H20N4O3/c1-13-4-2-5-15(10-13)22-25-23-24-16-6-3-7-17(28)20(16)21(27(23)26-22)14-8-9-18-19(11-14)30-12-29-18/h2,4-5,8-11,21H,3,6-7,12H2,1H3,(H,24,25,26)
InChIKeyDBUJEWDQJVEHTN-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.00
Rot. Bonds2

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

9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135768844) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135768844
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)c1
InChIInChI=1S/C23H20N4O3/c1-13-4-2-5-15(10-13)22-25-23-24-16-6-3-7-17(28)20(16)21(27(23)26-22)14-8-9-18-19(11-14)30-12-29-18/h2,4-5,8-11,21H,3,6-7,12H2,1H3,(H,24,25,26)
InChIKeyDBUJEWDQJVEHTN-UHFFFAOYSA-N
XLogP4.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(1,3-benzodioxol-5-yl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681267
9-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796117
(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753702
9-(5-methylfuran-2-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798765
9-(4-ethoxy-3-methoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551326
2-(4-hydroxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685906
9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135749420
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765806
2-(4-ethoxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799795
9-(2,5-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685881
(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803117
9-(3-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4061090

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135768844) is 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)c1.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DBUJEWDQJVEHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-13-4-2-5-15(10-13)22-25-23-24-16-6-3-7-17(28)20(16)21(27(23)26-22)14-8-9-18-19(11-14)30-12-29-18/h2,4-5,8-11,21H,3,6-7,12H2,1H3,(H,24,25,26).
What are the key properties of 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 400.44 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135768844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).