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

C13H15N3S — CID 3399877

IUPAC5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCCSc1nc2c(cc1C#N)N1CCC2CC1
InChIInChI=1S/C13H15N3S/c1-2-17-13-10(8-14)7-11-12(15-13)9-3-5-16(11)6-4-9/h7,9H,2-6H2,1H3
InChIKeyNIGKLMSFRPCBGX-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.76
Rot. Bonds2

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

5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 3399877) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID3399877
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCCSc1nc2c(cc1C#N)N1CCC2CC1
InChIInChI=1S/C13H15N3S/c1-2-17-13-10(8-14)7-11-12(15-13)9-3-5-16(11)6-4-9/h7,9H,2-6H2,1H3
InChIKeyNIGKLMSFRPCBGX-UHFFFAOYSA-N
XLogP2.76
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5299547
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
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1511521
6-[(4-nitrobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 1301930
3-Cyano-2-(2-cyclohexen-1-yl)thio-5,6-ethano-5,6,7,8-tetrahydro-1,5-naphthyridine
CID 129802487
5-[(4-Fluorophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 171985979
6-Phenyl-2-(2-piperidylethylthio)pyridine-3-carbonitrile
CID 973730
5-Methyl-3-(2-thienyl)-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2(7),3,5-triene-4-carbonitrile
CID 2768440

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 3399877) is 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is CCSc1nc2c(cc1C#N)N1CCC2CC1.
What is the InChIKey of 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is NIGKLMSFRPCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-17-13-10(8-14)7-11-12(15-13)9-3-5-16(11)6-4-9/h7,9H,2-6H2,1H3.
What are the key properties of 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 245.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 3399877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).