6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene

C13H12N4S — CID 137012222

IUPAC6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene
SMILESc1cnc2nn3c(c2c1)NCCC3c1ccsc1
InChIInChI=1S/C13H12N4S/c1-2-10-12(14-5-1)16-17-11(3-6-15-13(10)17)9-4-7-18-8-9/h1-2,4-5,7-8,11,15H,3,6H2
InChIKeyOIDOFFVWTNZPFV-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.90
Rot. Bonds1

About 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene

6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene (PubChem CID 137012222) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene.

Molecular Properties

Compound Name6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene
PubChem CID137012222
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene
SMILESc1cnc2nn3c(c2c1)NCCC3c1ccsc1
InChIInChI=1S/C13H12N4S/c1-2-10-12(14-5-1)16-17-11(3-6-15-13(10)17)9-4-7-18-8-9/h1-2,4-5,7-8,11,15H,3,6H2
InChIKeyOIDOFFVWTNZPFV-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene?
The IUPAC name of 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene (CID 137012222) is 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene.
What is the SMILES notation for 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene?
The canonical SMILES for 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene is c1cnc2nn3c(c2c1)NCCC3c1ccsc1.
What is the InChIKey of 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene?
The InChIKey is OIDOFFVWTNZPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-10-12(14-5-1)16-17-11(3-6-15-13(10)17)9-4-7-18-8-9/h1-2,4-5,7-8,11,15H,3,6H2.
What are the key properties of 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene?
6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene has a molecular weight of 256.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-3-yl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene is sourced from PubChem (CID 137012222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).