6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile

C7H6N4S3 — CID 86346593

IUPAC6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile
SMILESCc1nn(C)c2nc(C#N)sssc12
InChIInChI=1S/C7H6N4S3/c1-4-6-7(11(2)10-4)9-5(3-8)12-14-13-6/h1-2H3
InChIKeyUGDLVMNYEKWLCQ-UHFFFAOYSA-N
MW242.35 g/mol
LogP2.46
Rot. Bonds

About 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile

6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile (PubChem CID 86346593) has the molecular formula C7H6N4S3 and a molecular weight of 242.35 g/mol. Its IUPAC name is 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile.

Molecular Properties

Compound Name6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile
PubChem CID86346593
Molecular FormulaC7H6N4S3
Molecular Weight242.35 g/mol
Exact Mass241.98
IUPAC Name6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile
SMILESCc1nn(C)c2nc(C#N)sssc12
InChIInChI=1S/C7H6N4S3/c1-4-6-7(11(2)10-4)9-5(3-8)12-14-13-6/h1-2H3
InChIKeyUGDLVMNYEKWLCQ-UHFFFAOYSA-N
XLogP2.46
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile?
The IUPAC name of 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile (CID 86346593) is 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile.
What is the SMILES notation for 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile?
The canonical SMILES for 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile is Cc1nn(C)c2nc(C#N)sssc12.
What is the InChIKey of 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile?
The InChIKey is UGDLVMNYEKWLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S3/c1-4-6-7(11(2)10-4)9-5(3-8)12-14-13-6/h1-2H3.
What are the key properties of 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile?
6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile has a molecular weight of 242.35 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile is sourced from PubChem (CID 86346593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).