(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

C18H20N4O2S — CID 135904627

IUPAC(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
SMILESCOc1cccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(SC)nn32)c1
InChIInChI=1S/C18H20N4O2S/c1-10-7-13-15(14(23)8-10)16(11-5-4-6-12(9-11)24-2)22-17(19-13)20-18(21-22)25-3/h4-6,9-10,16H,7-8H2,1-3H3,(H,19,20,21)/t10-,16-/m1/s1
InChIKeyMLTQMNRPCWJDGC-QLJPJBMISA-N
MW356.45 g/mol
LogP3.28
Rot. Bonds3

About (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

(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 (PubChem CID 135904627) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135904627
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(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
SMILESCOc1cccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(SC)nn32)c1
InChIInChI=1S/C18H20N4O2S/c1-10-7-13-15(14(23)8-10)16(11-5-4-6-12(9-11)24-2)22-17(19-13)20-18(21-22)25-3/h4-6,9-10,16H,7-8H2,1-3H3,(H,19,20,21)/t10-,16-/m1/s1
InChIKeyMLTQMNRPCWJDGC-QLJPJBMISA-N
XLogP3.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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)-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
(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
(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
(6R,9S)-2-ethylsulfanyl-9-(3-hydroxyphenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904694
(9S)-2-ethylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611538
(6S,9R)-9-(3-bromophenyl)-2-ethylsulfanyl-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904687
(6R,9R)-9-(2,4-dimethoxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904495
2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3634026

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(SC)nn32)c1.
What is the InChIKey of (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?
The InChIKey is MLTQMNRPCWJDGC-QLJPJBMISA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10-7-13-15(14(23)8-10)16(11-5-4-6-12(9-11)24-2)22-17(19-13)20-18(21-22)25-3/h4-6,9-10,16H,7-8H2,1-3H3,(H,19,20,21)/t10-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.45 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135904627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).