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

C14H16N4OS — CID 154700692

IUPAC7-methylsulfanyl-11-propan-2-yl-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)C)C2
InChIInChI=1S/C14H16N4OS/c1-8(2)12-4-9-10(5-15)14(20-3)18-7-16-17-13(18)11(9)6-19-12/h7-8,12H,4,6H2,1-3H3
InChIKeyLFTLEGAJSFXZGY-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.42
Rot. Bonds2

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

7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 154700692) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID154700692
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name7-methylsulfanyl-11-propan-2-yl-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)C)C2
InChIInChI=1S/C14H16N4OS/c1-8(2)12-4-9-10(5-15)14(20-3)18-7-16-17-13(18)11(9)6-19-12/h7-8,12H,4,6H2,1-3H3
InChIKeyLFTLEGAJSFXZGY-UHFFFAOYSA-N
XLogP2.42
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methylsulfanyl-11-propan-2-yl-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-(methylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700681
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
5-(Benzylsulfanyl)-8-isopropyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700814
8,8-Dimethyl-5-[(3-phenylpropyl)sulfanyl]-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700833

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 154700692) is 7-methylsulfanyl-11-propan-2-yl-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 7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 7-methylsulfanyl-11-propan-2-yl-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)C)C2.
What is the InChIKey of 7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is LFTLEGAJSFXZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8(2)12-4-9-10(5-15)14(20-3)18-7-16-17-13(18)11(9)6-19-12/h7-8,12H,4,6H2,1-3H3.
What are the key properties of 7-methylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-methylsulfanyl-11-propan-2-yl-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 288.38 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-11-propan-2-yl-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 154700692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).