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

C15H16N4OS — CID 154700708

IUPAC11,11-dimethyl-7-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESC=CCSc1c(C#N)c2c(c3nncn13)COC(C)(C)C2
InChIInChI=1S/C15H16N4OS/c1-4-5-21-14-11(7-16)10-6-15(2,3)20-8-12(10)13-18-17-9-19(13)14/h4,9H,1,5-6,8H2,2-3H3
InChIKeyHJLJNQZRUQROTH-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.73
Rot. Bonds3

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

11,11-dimethyl-7-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 154700708) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 11,11-dimethyl-7-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID154700708
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name11,11-dimethyl-7-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESC=CCSc1c(C#N)c2c(c3nncn13)COC(C)(C)C2
InChIInChI=1S/C15H16N4OS/c1-4-5-21-14-11(7-16)10-6-15(2,3)20-8-12(10)13-18-17-9-19(13)14/h4,9H,1,5-6,8H2,2-3H3
InChIKeyHJLJNQZRUQROTH-UHFFFAOYSA-N
XLogP2.73
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,11-dimethyl-7-prop-2-enylsulfanyl-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

3-(ethylsulfanyl)-8,8-dimethyl-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4902841
5-Anilino-8,8-dimethyl-3-(propylsulfanyl)-7,10dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4906235
3-{[2-(dimethylamino)ethyl]sulfanyl}-8,8-dimethyl-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4907858
8,8-dimethyl-3-[(3-methylbutyl)sulfanyl]-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4907989
8,8-Dimethyl-5-(methylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700681
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
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

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 154700708) is 11,11-dimethyl-7-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is C=CCSc1c(C#N)c2c(c3nncn13)COC(C)(C)C2.
What is the InChIKey of 11,11-dimethyl-7-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is HJLJNQZRUQROTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-4-5-21-14-11(7-16)10-6-15(2,3)20-8-12(10)13-18-17-9-19(13)14/h4,9H,1,5-6,8H2,2-3H3.
What are the key properties of 11,11-dimethyl-7-prop-2-enylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
11,11-dimethyl-7-prop-2-enylsulfanyl-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 300.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-7-prop-2-enylsulfanyl-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 154700708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).