11,11-dimethyl-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C14H16N4OS2 — CID 154700714

IUPAC11,11-dimethyl-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCSc1nnc2c3c(c(C#N)c(SC)n12)CC(C)(C)OC3
InChIInChI=1S/C14H16N4OS2/c1-14(2)5-8-9(6-15)12(20-3)18-11(10(8)7-19-14)16-17-13(18)21-4/h5,7H2,1-4H3
InChIKeyFMABSMGEAWRGMC-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.90
Rot. Bonds2

About 11,11-dimethyl-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

11,11-dimethyl-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 154700714) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 11,11-dimethyl-5,7-bis(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-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID154700714
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name11,11-dimethyl-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCSc1nnc2c3c(c(C#N)c(SC)n12)CC(C)(C)OC3
InChIInChI=1S/C14H16N4OS2/c1-14(2)5-8-9(6-15)12(20-3)18-11(10(8)7-19-14)16-17-13(18)21-4/h5,7H2,1-4H3
InChIKeyFMABSMGEAWRGMC-UHFFFAOYSA-N
XLogP2.90
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11,11-dimethyl-5,7-bis(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

8,8-dimethyl-5-(phenylamino)-3-[(3-phenylpropyl)sulfanyl]-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4910579
5-Anilino-8,8-dimethyl-3-(methylsulfanyl)-7,10dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4974463
3,10,10-trimethyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 911840
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
8,8-dimethyl-5-(phenylamino)-3-[(2-phenylethyl)sulfanyl]-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4904166
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
3-(isopentylthio)-8,8-dimethyl-5-(p-tolylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 4911849
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

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-5,7-bis(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-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 154700714) is 11,11-dimethyl-5,7-bis(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-5,7-bis(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-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CSc1nnc2c3c(c(C#N)c(SC)n12)CC(C)(C)OC3.
What is the InChIKey of 11,11-dimethyl-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is FMABSMGEAWRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-14(2)5-8-9(6-15)12(20-3)18-11(10(8)7-19-14)16-17-13(18)21-4/h5,7H2,1-4H3.
What are the key properties of 11,11-dimethyl-5,7-bis(methylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
11,11-dimethyl-5,7-bis(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 320.44 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-5,7-bis(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 154700714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).