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

C19H22N4O3 — CID 4226133

IUPAC9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3C(=O)CC(C)(C)C=C3Nc3ncnn32)cc1OC
InChIInChI=1S/C19H22N4O3/c1-19(2)8-12-16(13(24)9-19)17(23-18(22-12)20-10-21-23)11-5-6-14(25-3)15(7-11)26-4/h5-8,10,16-17H,9H2,1-4H3,(H,20,21,22)
InChIKeyHZYCNVJEIQYGKF-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.81
Rot. Bonds3

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

9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4226133) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4226133
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3C(=O)CC(C)(C)C=C3Nc3ncnn32)cc1OC
InChIInChI=1S/C19H22N4O3/c1-19(2)8-12-16(13(24)9-19)17(23-18(22-12)20-10-21-23)11-5-6-14(25-3)15(7-11)26-4/h5-8,10,16-17H,9H2,1-4H3,(H,20,21,22)
InChIKeyHZYCNVJEIQYGKF-UHFFFAOYSA-N
XLogP2.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

9-(3-methoxy-4-phenylmethoxyphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4608860
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137
6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 3494526
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2040138
(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814
9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4195585
5-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2921198
2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]acetamide
CID 135851136
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611426

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4226133) is 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,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-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3C(=O)CC(C)(C)C=C3Nc3ncnn32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HZYCNVJEIQYGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-19(2)8-12-16(13(24)9-19)17(23-18(22-12)20-10-21-23)11-5-6-14(25-3)15(7-11)26-4/h5-8,10,16-17H,9H2,1-4H3,(H,20,21,22).
What are the key properties of 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 354.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4226133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).