5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C15H19N3S — CID 5296177

IUPAC5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCCCCSc1nc2c(cc1C#N)N1CCC2CC1
InChIInChI=1S/C15H19N3S/c1-2-3-8-19-15-12(10-16)9-13-14(17-15)11-4-6-18(13)7-5-11/h9,11H,2-8H2,1H3
InChIKeyIFSYZCGOEWENOJ-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.54
Rot. Bonds4

About 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 5296177) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID5296177
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCCCCSc1nc2c(cc1C#N)N1CCC2CC1
InChIInChI=1S/C15H19N3S/c1-2-3-8-19-15-12(10-16)9-13-14(17-15)11-4-6-18(13)7-5-11/h9,11H,2-8H2,1H3
InChIKeyIFSYZCGOEWENOJ-UHFFFAOYSA-N
XLogP3.54
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dimethyl-2-(2-piperidylethylthio)pyridine-3-carbonitrile
CID 725545
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 912304
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
CID 5299230
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 5299540
6-Methyl-2-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonitrile
CID 912237
6-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5299547
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
CID 5299997
5-(3,3-Dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 3156252
6-[(2-Bromobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5120479
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide
CID 5297363
4,6-Diphenyl-2-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonitrile
CID 1717772
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1511521

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 5296177) is 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is CCCCSc1nc2c(cc1C#N)N1CCC2CC1.
What is the InChIKey of 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is IFSYZCGOEWENOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-3-8-19-15-12(10-16)9-13-14(17-15)11-4-6-18(13)7-5-11/h9,11H,2-8H2,1H3.
What are the key properties of 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 273.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 5296177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).