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

C15H18N4OS — CID 154700706

IUPAC7-ethylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCSc1c(C#N)c2c(c3nncn13)COC(C(C)C)C2
InChIInChI=1S/C15H18N4OS/c1-4-21-15-11(6-16)10-5-13(9(2)3)20-7-12(10)14-18-17-8-19(14)15/h8-9,13H,4-5,7H2,1-3H3
InChIKeyIVXAPCBEOKRJOX-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.81
Rot. Bonds3

About 7-ethylsulfanyl-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-ethylsulfanyl-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 154700706) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 7-ethylsulfanyl-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-ethylsulfanyl-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 CID154700706
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name7-ethylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCSc1c(C#N)c2c(c3nncn13)COC(C(C)C)C2
InChIInChI=1S/C15H18N4OS/c1-4-21-15-11(6-16)10-5-13(9(2)3)20-7-12(10)14-18-17-8-19(14)15/h8-9,13H,4-5,7H2,1-3H3
InChIKeyIVXAPCBEOKRJOX-UHFFFAOYSA-N
XLogP2.81
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-ethylsulfanyl-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

Ethyl 2-[(6-cyano-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl)sulfanyl]acetate
CID 51041933
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
8,8-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

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-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-ethylsulfanyl-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 154700706) is 7-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-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 CCSc1c(C#N)c2c(c3nncn13)COC(C(C)C)C2.
What is the InChIKey of 7-ethylsulfanyl-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 IVXAPCBEOKRJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-4-21-15-11(6-16)10-5-13(9(2)3)20-7-12(10)14-18-17-8-19(14)15/h8-9,13H,4-5,7H2,1-3H3.
What are the key properties of 7-ethylsulfanyl-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-ethylsulfanyl-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 302.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-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 154700706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).