(8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C15H16N4OS2 — CID 2035632

IUPAC(8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@@H](c1sccc1C)[C@@H]1C(=O)CCC=C1N2
InChIInChI=1S/C15H16N4OS2/c1-8-6-7-22-13(8)12-11-9(4-3-5-10(11)20)16-14-17-15(21-2)18-19(12)14/h4,6-7,11-12H,3,5H2,1-2H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyPRLRHICLECPLPG-NWDGAFQWSA-N
MW332.45 g/mol
LogP3.25
Rot. Bonds2

About (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2035632) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2035632
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name(8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2n(n1)[C@@H](c1sccc1C)[C@@H]1C(=O)CCC=C1N2
InChIInChI=1S/C15H16N4OS2/c1-8-6-7-22-13(8)12-11-9(4-3-5-10(11)20)16-14-17-15(21-2)18-19(12)14/h4,6-7,11-12H,3,5H2,1-2H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyPRLRHICLECPLPG-NWDGAFQWSA-N
XLogP3.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772316
(8aS,9R)-2-benzylsulfanyl-9-(4-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2034941
(8aR,9S)-2-[(2-fluorophenyl)methylsulfanyl]-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2153559
(8aR,9S)-2-ethylsulfanyl-9-(5-nitrofuran-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2034973
(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
9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025760
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4608861
2-(3,4-dimethylphenyl)-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135824882
5-(3-methylthiophen-2-yl)imidazolidine-2,4-dione
CID 16783898
(5R)-5-(3-methylthiophen-2-yl)imidazolidine-2,4-dione
CID 98150794
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583

Frequently Asked Questions

What is the IUPAC name of (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2035632) is (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2n(n1)[C@@H](c1sccc1C)[C@@H]1C(=O)CCC=C1N2.
What is the InChIKey of (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PRLRHICLECPLPG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-8-6-7-22-13(8)12-11-9(4-3-5-10(11)20)16-14-17-15(21-2)18-19(12)14/h4,6-7,11-12H,3,5H2,1-2H3,(H,16,17,18)/t11-,12+/m0/s1.
What are the key properties of (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 332.45 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,9R)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2035632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).