6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

C17H19N5OS — CID 3494526

IUPAC6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc(C2C3C(=O)CC(C)(C)C=C3Nc3nnnn32)cc1
InChIInChI=1S/C17H19N5OS/c1-17(2)8-12-14(13(23)9-17)15(22-16(18-12)19-20-21-22)10-4-6-11(24-3)7-5-10/h4-8,14-15H,9H2,1-3H3,(H,18,19,21)
InChIKeyZONISPYYXWOVFB-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.91
Rot. Bonds2

About 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (PubChem CID 3494526) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
PubChem CID3494526
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCSc1ccc(C2C3C(=O)CC(C)(C)C=C3Nc3nnnn32)cc1
InChIInChI=1S/C17H19N5OS/c1-17(2)8-12-14(13(23)9-17)15(22-16(18-12)19-20-21-22)10-4-6-11(24-3)7-5-10/h4-8,14-15H,9H2,1-3H3,(H,18,19,21)
InChIKeyZONISPYYXWOVFB-UHFFFAOYSA-N
XLogP2.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
(8aS,9R)-9-(3-chlorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2036782
(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
6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 123342987
(7S)-5-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736316
(7R)-N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135680008
N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135648645
(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168354
6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 123270087
(6S,8aS,9R)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038049
(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038045
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (CID 3494526) is 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is CSc1ccc(C2C3C(=O)CC(C)(C)C=C3Nc3nnnn32)cc1.
What is the InChIKey of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZONISPYYXWOVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-17(2)8-12-14(13(23)9-17)15(22-16(18-12)19-20-21-22)10-4-6-11(24-3)7-5-10/h4-8,14-15H,9H2,1-3H3,(H,18,19,21).
What are the key properties of 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 341.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-(4-methylsulfanylphenyl)-4,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3494526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).