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

C19H18N4OS — CID 154700796

IUPAC7-benzylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccccc3)n3cnnc3c2CO1
InChIInChI=1S/C19H18N4OS/c1-19(2)8-14-15(9-20)18(25-11-13-6-4-3-5-7-13)23-12-21-22-17(23)16(14)10-24-19/h3-7,12H,8,10-11H2,1-2H3
InChIKeyVYCYUHCTUYNGFI-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.74
Rot. Bonds3

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

7-benzylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 154700796) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 7-benzylsulfanyl-11,11-dimethyl-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-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID154700796
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name7-benzylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccccc3)n3cnnc3c2CO1
InChIInChI=1S/C19H18N4OS/c1-19(2)8-14-15(9-20)18(25-11-13-6-4-3-5-7-13)23-12-21-22-17(23)16(14)10-24-19/h3-7,12H,8,10-11H2,1-2H3
InChIKeyVYCYUHCTUYNGFI-UHFFFAOYSA-N
XLogP3.74
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-benzylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N,N-dibutyl-2-{[6-cyano-8,8-dimethyl-5-(phenylamino)-7,10-dihydro-8H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl}acetamide
CID 4902115
3-((4-fluorobenzyl)thio)-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 4908038
[(5-Anilino-6-cyano-8,8-dimethyl-7,10-dihydro8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetic acid
CID 4901258
2-((6-cyano-8,8-dimethyl-5-(phenylamino)-8,10-dihydro-7H-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl)thio)acetamide
CID 4911436
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
2-benzyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1260611
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
Methyl ({6-cyano-8,8-dimethyl-5-(4-methylanilino)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridin-3-yl}sulfanyl)acetate
CID 4906674
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

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-11,11-dimethyl-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-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 154700796) is 7-benzylsulfanyl-11,11-dimethyl-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-11,11-dimethyl-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-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CC1(C)Cc2c(C#N)c(SCc3ccccc3)n3cnnc3c2CO1.
What is the InChIKey of 7-benzylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is VYCYUHCTUYNGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-19(2)8-14-15(9-20)18(25-11-13-6-4-3-5-7-13)23-12-21-22-17(23)16(14)10-24-19/h3-7,12H,8,10-11H2,1-2H3.
What are the key properties of 7-benzylsulfanyl-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-benzylsulfanyl-11,11-dimethyl-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 350.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-11,11-dimethyl-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 154700796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).