5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile

C7H6N4S2 — CID 86346535

IUPAC5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile
SMILESCc1nn(C)c2c1SSC(C#N)=N2
InChIInChI=1S/C7H6N4S2/c1-4-6-7(11(2)10-4)9-5(3-8)12-13-6/h1-2H3
InChIKeyAIZMNDCLUJQHAN-UHFFFAOYSA-N
MW210.29 g/mol
LogP2.04
Rot. Bonds

About 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile

5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile (PubChem CID 86346535) has the molecular formula C7H6N4S2 and a molecular weight of 210.29 g/mol. Its IUPAC name is 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile.

Molecular Properties

Compound Name5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile
PubChem CID86346535
Molecular FormulaC7H6N4S2
Molecular Weight210.29 g/mol
Exact Mass210.00
IUPAC Name5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile
SMILESCc1nn(C)c2c1SSC(C#N)=N2
InChIInChI=1S/C7H6N4S2/c1-4-6-7(11(2)10-4)9-5(3-8)12-13-6/h1-2H3
InChIKeyAIZMNDCLUJQHAN-UHFFFAOYSA-N
XLogP2.04
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile?
The IUPAC name of 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile (CID 86346535) is 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile.
What is the SMILES notation for 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile?
The canonical SMILES for 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile is Cc1nn(C)c2c1SSC(C#N)=N2.
What is the InChIKey of 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile?
The InChIKey is AIZMNDCLUJQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S2/c1-4-6-7(11(2)10-4)9-5(3-8)12-13-6/h1-2H3.
What are the key properties of 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile?
5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile has a molecular weight of 210.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile is sourced from PubChem (CID 86346535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).