2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile

C9H6N4OS — CID 114514210

IUPAC2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)c3c(nc12)CSC3
InChIInChI=1S/C9H6N4OS/c10-1-5-2-11-13-8(5)12-7-4-15-3-6(7)9(13)14/h2,11H,3-4H2
InChIKeyYATDFPDJFOPAAE-UHFFFAOYSA-N
MW218.24 g/mol
LogP0.64
Rot. Bonds

About 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile

2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile (PubChem CID 114514210) has the molecular formula C9H6N4OS and a molecular weight of 218.24 g/mol. Its IUPAC name is 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
PubChem CID114514210
Molecular FormulaC9H6N4OS
Molecular Weight218.24 g/mol
Exact Mass218.03
IUPAC Name2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)c3c(nc12)CSC3
InChIInChI=1S/C9H6N4OS/c10-1-5-2-11-13-8(5)12-7-4-15-3-6(7)9(13)14/h2,11H,3-4H2
InChIKeyYATDFPDJFOPAAE-UHFFFAOYSA-N
XLogP0.64
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
The IUPAC name of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile (CID 114514210) is 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile.
What is the SMILES notation for 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
The canonical SMILES for 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile is N#Cc1c[nH]n2c(=O)c3c(nc12)CSC3.
What is the InChIKey of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
The InChIKey is YATDFPDJFOPAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4OS/c10-1-5-2-11-13-8(5)12-7-4-15-3-6(7)9(13)14/h2,11H,3-4H2.
What are the key properties of 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile?
2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile has a molecular weight of 218.24 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carbonitrile is sourced from PubChem (CID 114514210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).