12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C15H8N4S — CID 58266657

IUPAC12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3cccs3)cc12
InChIInChI=1S/C15H8N4S/c16-6-10-5-11-12-4-9(14-2-1-3-20-14)7-18-15(12)19-13(11)8-17-10/h1-5,7-8H,(H,18,19)
InChIKeyZIPOVAOQUWRKDQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.71
Rot. Bonds1

About 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266657) has the molecular formula C15H8N4S and a molecular weight of 276.32 g/mol. Its IUPAC name is 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266657
Molecular FormulaC15H8N4S
Molecular Weight276.32 g/mol
Exact Mass276.05
IUPAC Name12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3cccs3)cc12
InChIInChI=1S/C15H8N4S/c16-6-10-5-11-12-4-9(14-2-1-3-20-14)7-18-15(12)19-13(11)8-17-10/h1-5,7-8H,(H,18,19)
InChIKeyZIPOVAOQUWRKDQ-UHFFFAOYSA-N
XLogP3.71
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266657) is 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccs3)cc12.
What is the InChIKey of 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is ZIPOVAOQUWRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4S/c16-6-10-5-11-12-4-9(14-2-1-3-20-14)7-18-15(12)19-13(11)8-17-10/h1-5,7-8H,(H,18,19).
What are the key properties of 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiophen-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).