11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C13H14N4OS — CID 154700681

IUPAC11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCSc1c(C#N)c2c(c3nncn13)COC(C)(C)C2
InChIInChI=1S/C13H14N4OS/c1-13(2)4-8-9(5-14)12(19-3)17-7-15-16-11(17)10(8)6-18-13/h7H,4,6H2,1-3H3
InChIKeyBNMLFFIXKODLIB-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.17
Rot. Bonds1

About 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 154700681) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID154700681
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCSc1c(C#N)c2c(c3nncn13)COC(C)(C)C2
InChIInChI=1S/C13H14N4OS/c1-13(2)4-8-9(5-14)12(19-3)17-7-15-16-11(17)10(8)6-18-13/h7H,4,6H2,1-3H3
InChIKeyBNMLFFIXKODLIB-UHFFFAOYSA-N
XLogP2.17
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile with MolForge

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Related Compounds

10,10-dimethyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 743431
10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 755058
8-Isopropyl-5-(methylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700692
5-(Ethylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700693
8-Isopropyl-5-(ethylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700706
8,8-Dimethyl-5-(prop-2-yn-1-ylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]-pyridine-6-carbonitrile
CID 154700707
5-(Allylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700708
3,5-Bis(methylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700714
5-(Allylsulfanyl)-8-isopropyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700735
5-(Butylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700736
5-(Butylsulfanyl)-8-isopropyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700765
5-(Benzylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700796

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 154700681) is 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.
What is the SMILES notation for 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CSc1c(C#N)c2c(c3nncn13)COC(C)(C)C2.
What is the InChIKey of 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is BNMLFFIXKODLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-13(2)4-8-9(5-14)12(19-3)17-7-15-16-11(17)10(8)6-18-13/h7H,4,6H2,1-3H3.
What are the key properties of 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-7-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 154700681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).