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

C17H17N3OS — CID 697443

IUPAC7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
SMILESCc1ccc(-c2nc3sc4c(n3n2)CC(C)(C)CC4=O)cc1
InChIInChI=1S/C17H17N3OS/c1-10-4-6-11(7-5-10)15-18-16-20(19-15)12-8-17(2,3)9-13(21)14(12)22-16/h4-7H,8-9H2,1-3H3
InChIKeyCZZZJDLIZHARTG-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.92
Rot. Bonds1

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

7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one (PubChem CID 697443) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
PubChem CID697443
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
SMILESCc1ccc(-c2nc3sc4c(n3n2)CC(C)(C)CC4=O)cc1
InChIInChI=1S/C17H17N3OS/c1-10-4-6-11(7-5-10)15-18-16-20(19-15)12-8-17(2,3)9-13(21)14(12)22-16/h4-7H,8-9H2,1-3H3
InChIKeyCZZZJDLIZHARTG-UHFFFAOYSA-N
XLogP3.92
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The IUPAC name of 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one (CID 697443) is 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one.
What is the SMILES notation for 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The canonical SMILES for 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one is Cc1ccc(-c2nc3sc4c(n3n2)CC(C)(C)CC4=O)cc1.
What is the InChIKey of 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
The InChIKey is CZZZJDLIZHARTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-4-6-11(7-5-10)15-18-16-20(19-15)12-8-17(2,3)9-13(21)14(12)22-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one?
7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one has a molecular weight of 311.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(4-methylphenyl)-6,8-dihydro-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one is sourced from PubChem (CID 697443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).