9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile

C11H12N4S — CID 146412963

IUPAC9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile
SMILESN#Cc1cnc2c(c1)SNCC1CCCN21
InChIInChI=1S/C11H12N4S/c12-5-8-4-10-11(13-6-8)15-3-1-2-9(15)7-14-16-10/h4,6,9,14H,1-3,7H2
InChIKeyJMOUBWYGZZIMGP-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.53
Rot. Bonds

About 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile

9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile (PubChem CID 146412963) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile.

Molecular Properties

Compound Name9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile
PubChem CID146412963
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile
SMILESN#Cc1cnc2c(c1)SNCC1CCCN21
InChIInChI=1S/C11H12N4S/c12-5-8-4-10-11(13-6-8)15-3-1-2-9(15)7-14-16-10/h4,6,9,14H,1-3,7H2
InChIKeyJMOUBWYGZZIMGP-UHFFFAOYSA-N
XLogP1.53
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
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5-amino-6-(3-hydroxypiperidin-1-yl)pyridine-3-carbonitrile
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1-(4,4-difluorocyclohexyl)-2,3-dihydropyrrolo[2,3-b]pyridine-5-carbonitrile
CID 170765100
1,3-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-5-carbonitrile
CID 170925735
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopyridine-3-carbonitrile
CID 103468915
(6aR)-5,5-difluoro-8-propan-2-yl-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine-3-carbonitrile
CID 167172987
(6aS)-5,5-difluoro-8-propan-2-yl-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine-3-carbonitrile
CID 167172974
2-(azetidin-1-yl)pyridine-3,5-dicarbonitrile
CID 123677104
5-chloro-6-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]pyridine-3-carbonitrile
CID 171826630
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
5-chloro-6-[(3R)-3-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-6-oxopyridazin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 129323773
6-[2-(aminomethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472236

Frequently Asked Questions

What is the IUPAC name of 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile?
The IUPAC name of 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile (CID 146412963) is 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile.
What is the SMILES notation for 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile?
The canonical SMILES for 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile is N#Cc1cnc2c(c1)SNCC1CCCN21.
What is the InChIKey of 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile?
The InChIKey is JMOUBWYGZZIMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c12-5-8-4-10-11(13-6-8)15-3-1-2-9(15)7-14-16-10/h4,6,9,14H,1-3,7H2.
What are the key properties of 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile?
9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile has a molecular weight of 232.31 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-12-carbonitrile is sourced from PubChem (CID 146412963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).