1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene

C9H13N3 — CID 153325996

IUPAC1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene
SMILESC1=CC2=C3N(C1)CCN3CCN2
InChIInChI=1S/C9H13N3/c1-2-8-9-11(4-1)6-7-12(9)5-3-10-8/h1-2,10H,3-7H2
InChIKeyCDSOHSLYEHTUTF-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.05
Rot. Bonds

About 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene

1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene (PubChem CID 153325996) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene.

Molecular Properties

Compound Name1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene
PubChem CID153325996
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene
SMILESC1=CC2=C3N(C1)CCN3CCN2
InChIInChI=1S/C9H13N3/c1-2-8-9-11(4-1)6-7-12(9)5-3-10-8/h1-2,10H,3-7H2
InChIKeyCDSOHSLYEHTUTF-UHFFFAOYSA-N
XLogP-0.05
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene?
The IUPAC name of 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene (CID 153325996) is 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene.
What is the SMILES notation for 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene?
The canonical SMILES for 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene is C1=CC2=C3N(C1)CCN3CCN2.
What is the InChIKey of 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene?
The InChIKey is CDSOHSLYEHTUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-8-9-11(4-1)6-7-12(9)5-3-10-8/h1-2,10H,3-7H2.
What are the key properties of 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene?
1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene has a molecular weight of 163.22 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-triazatricyclo[6.3.1.04,12]dodeca-8(12),9-diene is sourced from PubChem (CID 153325996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).