5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C14H12N4S — CID 141367438

IUPAC5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESc1cc(-c2ncc3c4c(sc3n2)CNCC4)ccn1
InChIInChI=1S/C14H12N4S/c1-4-15-5-2-9(1)13-17-7-11-10-3-6-16-8-12(10)19-14(11)18-13/h1-2,4-5,7,16H,3,6,8H2
InChIKeySMPAIDYSKFVBCU-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.40
Rot. Bonds1

About 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 141367438) has the molecular formula C14H12N4S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID141367438
Molecular FormulaC14H12N4S
Molecular Weight268.34 g/mol
Exact Mass268.08
IUPAC Name5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESc1cc(-c2ncc3c4c(sc3n2)CNCC4)ccn1
InChIInChI=1S/C14H12N4S/c1-4-15-5-2-9(1)13-17-7-11-10-3-6-16-8-12(10)19-14(11)18-13/h1-2,4-5,7,16H,3,6,8H2
InChIKeySMPAIDYSKFVBCU-UHFFFAOYSA-N
XLogP2.40
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 141367438) is 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is c1cc(-c2ncc3c4c(sc3n2)CNCC4)ccn1.
What is the InChIKey of 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is SMPAIDYSKFVBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-4-15-5-2-9(1)13-17-7-11-10-3-6-16-8-12(10)19-14(11)18-13/h1-2,4-5,7,16H,3,6,8H2.
What are the key properties of 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 268.34 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 141367438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).