8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

C12H7N3S — CID 118104805

IUPAC8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)[nH]c1sc3ncncc3c12
InChIInChI=1S/C12H7N3S/c1-2-4-9-7(3-1)10-8-5-13-6-14-11(8)16-12(10)15-9/h1-6,15H
InChIKeyNGXDGPURFWZUOM-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.33
Rot. Bonds

About 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 118104805) has the molecular formula C12H7N3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
PubChem CID118104805
Molecular FormulaC12H7N3S
Molecular Weight225.28 g/mol
Exact Mass225.04
IUPAC Name8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)[nH]c1sc3ncncc3c12
InChIInChI=1S/C12H7N3S/c1-2-4-9-7(3-1)10-8-5-13-6-14-11(8)16-12(10)15-9/h1-6,15H
InChIKeyNGXDGPURFWZUOM-UHFFFAOYSA-N
XLogP3.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The IUPAC name of 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 118104805) is 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The canonical SMILES for 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is c1ccc2c(c1)[nH]c1sc3ncncc3c12.
What is the InChIKey of 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The InChIKey is NGXDGPURFWZUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S/c1-2-4-9-7(3-1)10-8-5-13-6-14-11(8)16-12(10)15-9/h1-6,15H.
What are the key properties of 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene has a molecular weight of 225.28 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-4,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 118104805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).