(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one

C17H19N3O2S — CID 681848

IUPAC(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
SMILESCc1cccc(-c2nc3n(n2)[C@]2(O)CC(C)(C)CC(=O)[C@@H]2S3)c1
InChIInChI=1S/C17H19N3O2S/c1-10-5-4-6-11(7-10)14-18-15-20(19-14)17(22)9-16(2,3)8-12(21)13(17)23-15/h4-7,13,22H,8-9H2,1-3H3/t13-,17-/m0/s1
InChIKeyHXQOCRLQDCXBDJ-GUYCJALGSA-N
MW329.43 g/mol
LogP2.76
Rot. Bonds1

About (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one

(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one (PubChem CID 681848) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one.

Molecular Properties

Compound Name(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
PubChem CID681848
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
SMILESCc1cccc(-c2nc3n(n2)[C@]2(O)CC(C)(C)CC(=O)[C@@H]2S3)c1
InChIInChI=1S/C17H19N3O2S/c1-10-5-4-6-11(7-10)14-18-15-20(19-14)17(22)9-16(2,3)8-12(21)13(17)23-15/h4-7,13,22H,8-9H2,1-3H3/t13-,17-/m0/s1
InChIKeyHXQOCRLQDCXBDJ-GUYCJALGSA-N
XLogP2.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-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

(4aS,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
CID 681851
(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
CID 681852
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4229508
(5R)-2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160480
(5R)-5-(4-fluorophenyl)-2-(3-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160452
[2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol
CID 117156317
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 164939433
2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 20652059
2-(3-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 82357957
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 118764654
5-bromo-3-(3-methylphenyl)-1,2,4-thiadiazole
CID 83901137
5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117133001

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The IUPAC name of (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one (CID 681848) is (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one.
What is the SMILES notation for (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The canonical SMILES for (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one is Cc1cccc(-c2nc3n(n2)[C@]2(O)CC(C)(C)CC(=O)[C@@H]2S3)c1.
What is the InChIKey of (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The InChIKey is HXQOCRLQDCXBDJ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-5-4-6-11(7-10)14-18-15-20(19-14)17(22)9-16(2,3)8-12(21)13(17)23-15/h4-7,13,22H,8-9H2,1-3H3/t13-,17-/m0/s1.
What are the key properties of (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one has a molecular weight of 329.43 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one is sourced from PubChem (CID 681848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).