3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene

C8H11N3S — CID 84658168

IUPAC3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene
SMILESC1NCC2CC1Cc1nnsc12
InChIInChI=1S/C8H11N3S/c1-5-2-7-8(12-11-10-7)6(1)4-9-3-5/h5-6,9H,1-4H2
InChIKeyWACDRELOWCJNCG-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.79
Rot. Bonds

About 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene

3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene (PubChem CID 84658168) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene.

Molecular Properties

Compound Name3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene
PubChem CID84658168
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene
SMILESC1NCC2CC1Cc1nnsc12
InChIInChI=1S/C8H11N3S/c1-5-2-7-8(12-11-10-7)6(1)4-9-3-5/h5-6,9H,1-4H2
InChIKeyWACDRELOWCJNCG-UHFFFAOYSA-N
XLogP0.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-7-ylmethanamine
CID 83873946
N-methyl-1-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-7-yl)methanamine
CID 83876323

Frequently Asked Questions

What is the IUPAC name of 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
The IUPAC name of 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene (CID 84658168) is 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene.
What is the SMILES notation for 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
The canonical SMILES for 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene is C1NCC2CC1Cc1nnsc12.
What is the InChIKey of 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
The InChIKey is WACDRELOWCJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-5-2-7-8(12-11-10-7)6(1)4-9-3-5/h5-6,9H,1-4H2.
What are the key properties of 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene has a molecular weight of 181.26 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-4,5,10-triazatricyclo[6.3.1.02,6]dodeca-2(6),4-diene is sourced from PubChem (CID 84658168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).