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

C20H20N4OS — CID 154700814

IUPAC7-benzylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC(C)C1Cc2c(C#N)c(SCc3ccccc3)n3cnnc3c2CO1
InChIInChI=1S/C20H20N4OS/c1-13(2)18-8-15-16(9-21)20(26-11-14-6-4-3-5-7-14)24-12-22-23-19(24)17(15)10-25-18/h3-7,12-13,18H,8,10-11H2,1-2H3
InChIKeySETOMVJWUNKBIK-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.99
Rot. Bonds4

About 7-benzylsulfanyl-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-benzylsulfanyl-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 154700814) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 7-benzylsulfanyl-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-benzylsulfanyl-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 CID154700814
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name7-benzylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC(C)C1Cc2c(C#N)c(SCc3ccccc3)n3cnnc3c2CO1
InChIInChI=1S/C20H20N4OS/c1-13(2)18-8-15-16(9-21)20(26-11-14-6-4-3-5-7-14)24-12-22-23-19(24)17(15)10-25-18/h3-7,12-13,18H,8,10-11H2,1-2H3
InChIKeySETOMVJWUNKBIK-UHFFFAOYSA-N
XLogP3.99
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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
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

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-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-benzylsulfanyl-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 154700814) is 7-benzylsulfanyl-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-benzylsulfanyl-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-benzylsulfanyl-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 CC(C)C1Cc2c(C#N)c(SCc3ccccc3)n3cnnc3c2CO1.
What is the InChIKey of 7-benzylsulfanyl-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 SETOMVJWUNKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13(2)18-8-15-16(9-21)20(26-11-14-6-4-3-5-7-14)24-12-22-23-19(24)17(15)10-25-18/h3-7,12-13,18H,8,10-11H2,1-2H3.
What are the key properties of 7-benzylsulfanyl-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-benzylsulfanyl-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 364.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-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 154700814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).