4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene

C13H17N3S — CID 83086124

IUPAC4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene
SMILESCN1CCc2nc3sc4c(n3c2C1)CCCC4
InChIInChI=1S/C13H17N3S/c1-15-7-6-9-11(8-15)16-10-4-2-3-5-12(10)17-13(16)14-9/h2-8H2,1H3
InChIKeySPBARVXMUKJNJD-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.26
Rot. Bonds

About 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene

4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene (PubChem CID 83086124) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene.

Molecular Properties

Compound Name4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene
PubChem CID83086124
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene
SMILESCN1CCc2nc3sc4c(n3c2C1)CCCC4
InChIInChI=1S/C13H17N3S/c1-15-7-6-9-11(8-15)16-10-4-2-3-5-12(10)17-13(16)14-9/h2-8H2,1H3
InChIKeySPBARVXMUKJNJD-UHFFFAOYSA-N
XLogP2.26
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene 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 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
The IUPAC name of 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene (CID 83086124) is 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene.
What is the SMILES notation for 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
The canonical SMILES for 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene is CN1CCc2nc3sc4c(n3c2C1)CCCC4.
What is the InChIKey of 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
The InChIKey is SPBARVXMUKJNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-15-7-6-9-11(8-15)16-10-4-2-3-5-12(10)17-13(16)14-9/h2-8H2,1H3.
What are the key properties of 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene?
4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene has a molecular weight of 247.37 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-thia-1,4,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),8,11(16)-triene is sourced from PubChem (CID 83086124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).