8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile

C12H9N5OS — CID 1280813

IUPAC8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile
SMILESC/N=c1\sc(=O)n2c3cccnc3n(C)c2c1C#N
InChIInChI=1S/C12H9N5OS/c1-14-10-7(6-13)11-16(2)9-8(4-3-5-15-9)17(11)12(18)19-10/h3-5H,1-2H3/b14-10-
InChIKeyBMQJGKKKQXPUKT-UVTDQMKNSA-N
MW271.31 g/mol
LogP0.65
Rot. Bonds

About 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile

8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile (PubChem CID 1280813) has the molecular formula C12H9N5OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile.

Molecular Properties

Compound Name8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile
PubChem CID1280813
Molecular FormulaC12H9N5OS
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC Name8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile
SMILESC/N=c1\sc(=O)n2c3cccnc3n(C)c2c1C#N
InChIInChI=1S/C12H9N5OS/c1-14-10-7(6-13)11-16(2)9-8(4-3-5-15-9)17(11)12(18)19-10/h3-5H,1-2H3/b14-10-
InChIKeyBMQJGKKKQXPUKT-UVTDQMKNSA-N
XLogP0.65
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile?
The IUPAC name of 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile (CID 1280813) is 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile.
What is the SMILES notation for 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile?
The canonical SMILES for 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile is C/N=c1\sc(=O)n2c3cccnc3n(C)c2c1C#N.
What is the InChIKey of 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile?
The InChIKey is BMQJGKKKQXPUKT-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H9N5OS/c1-14-10-7(6-13)11-16(2)9-8(4-3-5-15-9)17(11)12(18)19-10/h3-5H,1-2H3/b14-10-.
What are the key properties of 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile?
8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile has a molecular weight of 271.31 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-11-methylimino-13-oxo-12-thia-1,6,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraene-10-carbonitrile is sourced from PubChem (CID 1280813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).