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

C16H18N4OS — CID 154700735

IUPAC11-propan-2-yl-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)C)C2
InChIInChI=1S/C16H18N4OS/c1-4-5-22-16-12(7-17)11-6-14(10(2)3)21-8-13(11)15-19-18-9-20(15)16/h4,9-10,14H,1,5-6,8H2,2-3H3
InChIKeyBXLLAILIXLBALD-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.98
Rot. Bonds4

About 11-propan-2-yl-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-propan-2-yl-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 154700735) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 11-propan-2-yl-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-propan-2-yl-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 CID154700735
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name11-propan-2-yl-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)C)C2
InChIInChI=1S/C16H18N4OS/c1-4-5-22-16-12(7-17)11-6-14(10(2)3)21-8-13(11)15-19-18-9-20(15)16/h4,9-10,14H,1,5-6,8H2,2-3H3
InChIKeyBXLLAILIXLBALD-UHFFFAOYSA-N
XLogP2.98
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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-(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 11-propan-2-yl-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-propan-2-yl-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 154700735) is 11-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)C)C2.
What is the InChIKey of 11-propan-2-yl-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 BXLLAILIXLBALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-5-22-16-12(7-17)11-6-14(10(2)3)21-8-13(11)15-19-18-9-20(15)16/h4,9-10,14H,1,5-6,8H2,2-3H3.
What are the key properties of 11-propan-2-yl-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-propan-2-yl-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 314.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-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 154700735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).