9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H24N4O3S — CID 135798878

IUPAC9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccs4)nn32)cc1OC
InChIInChI=1S/C23H24N4O3S/c1-23(2)11-14-19(15(28)12-23)20(13-7-8-16(29-3)17(10-13)30-4)27-22(24-14)25-21(26-27)18-6-5-9-31-18/h5-10,20H,11-12H2,1-4H3,(H,24,25,26)
InChIKeySOYSIILHZDRKFC-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.68
Rot. Bonds4

About 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135798878) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135798878
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccs4)nn32)cc1OC
InChIInChI=1S/C23H24N4O3S/c1-23(2)11-14-19(15(28)12-23)20(13-7-8-16(29-3)17(10-13)30-4)27-22(24-14)25-21(26-27)18-6-5-9-31-18/h5-10,20H,11-12H2,1-4H3,(H,24,25,26)
InChIKeySOYSIILHZDRKFC-UHFFFAOYSA-N
XLogP4.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

9-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554147
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819221
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611600
(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135848779
(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712370
2-(3,4-dimethoxyphenyl)-9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135814736
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136720272
2-(2-methoxyphenyl)-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135700234
2-(2-chlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135755885
2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693959
(9R)-9-(4-fluorophenyl)-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712383

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135798878) is 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccs4)nn32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is SOYSIILHZDRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-23(2)11-14-19(15(28)12-23)20(13-7-8-16(29-3)17(10-13)30-4)27-22(24-14)25-21(26-27)18-6-5-9-31-18/h5-10,20H,11-12H2,1-4H3,(H,24,25,26).
What are the key properties of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135798878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).