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

C19H22N4O2S — CID 135904621

IUPAC(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(SC)nn32)cc1
InChIInChI=1S/C19H22N4O2S/c1-4-25-13-7-5-12(6-8-13)17-16-14(9-11(2)10-15(16)24)20-18-21-19(26-3)22-23(17)18/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21,22)/t11-,17+/m0/s1
InChIKeyATORFYNNJGJSNH-APPDUMDISA-N
MW370.48 g/mol
LogP3.67
Rot. Bonds4

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

(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135904621) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135904621
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(SC)nn32)cc1
InChIInChI=1S/C19H22N4O2S/c1-4-25-13-7-5-12(6-8-13)17-16-14(9-11(2)10-15(16)24)20-18-21-19(26-3)22-23(17)18/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21,22)/t11-,17+/m0/s1
InChIKeyATORFYNNJGJSNH-APPDUMDISA-N
XLogP3.67
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934293
(6R,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904601
(6S,9R)-6-methyl-2-methylsulfanyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904599
9-(4-ethoxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735369
(6R,9S)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904628
(6R,9R)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904627
(6S,9R)-9-(3-methoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904629
(6S,9S)-2,6-dimethyl-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881708
(6R,9S)-2-ethylsulfanyl-6-methyl-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904658
(6S,9S)-9-(3-bromophenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904636
(6R,9R)-9-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934240
methyl 2-[[(6R,9R)-6-methyl-8-oxo-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl]acetate
CID 135904714

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135904621) is (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(SC)nn32)cc1.
What is the InChIKey of (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ATORFYNNJGJSNH-APPDUMDISA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-4-25-13-7-5-12(6-8-13)17-16-14(9-11(2)10-15(16)24)20-18-21-19(26-3)22-23(17)18/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21,22)/t11-,17+/m0/s1.
What are the key properties of (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 370.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-(4-ethoxyphenyl)-6-methyl-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135904621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).