(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

C18H19ClN4OS — CID 2036782

IUPAC(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
SMILESCSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)[C@@H]1C(=O)CC(C)(C)C=C1N2
InChIInChI=1S/C18H19ClN4OS/c1-18(2)8-12-14(13(24)9-18)15(10-5-4-6-11(19)7-10)23-16(20-12)21-17(22-23)25-3/h4-8,14-15H,9H2,1-3H3,(H,20,21,22)/t14-,15-/m0/s1
InChIKeyLSUNHQCAPVEAKE-GJZGRUSLSA-N
MW374.90 g/mol
LogP4.17
Rot. Bonds2

About (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

(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 (PubChem CID 2036782) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2036782
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name(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
SMILESCSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)[C@@H]1C(=O)CC(C)(C)C=C1N2
InChIInChI=1S/C18H19ClN4OS/c1-18(2)8-12-14(13(24)9-18)15(10-5-4-6-11(19)7-10)23-16(20-12)21-17(22-23)25-3/h4-8,14-15H,9H2,1-3H3,(H,20,21,22)/t14-,15-/m0/s1
InChIKeyLSUNHQCAPVEAKE-GJZGRUSLSA-N
XLogP4.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)[C@@H]1C(=O)CC(C)(C)C=C1N2.
What is the InChIKey of (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?
The InChIKey is LSUNHQCAPVEAKE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-18(2)8-12-14(13(24)9-18)15(10-5-4-6-11(19)7-10)23-16(20-12)21-17(22-23)25-3/h4-8,14-15H,9H2,1-3H3,(H,20,21,22)/t14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.90 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2036782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).