3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine

C8H5N5 — CID 140511234

IUPAC3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine
SMILESNc1nc2c(c3c1=NC=N3)C=CN=2
InChIInChI=1S/C8H5N5/c9-7-6-5(11-3-12-6)4-1-2-10-8(4)13-7/h1-3H,(H2,9,10,13)
InChIKeyJJNQXAUIYHTLAF-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.44
Rot. Bonds

About 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine

3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine (PubChem CID 140511234) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine.

Molecular Properties

Compound Name3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine
PubChem CID140511234
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine
SMILESNc1nc2c(c3c1=NC=N3)C=CN=2
InChIInChI=1S/C8H5N5/c9-7-6-5(11-3-12-6)4-1-2-10-8(4)13-7/h1-3H,(H2,9,10,13)
InChIKeyJJNQXAUIYHTLAF-UHFFFAOYSA-N
XLogP-0.44
TPSA75.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine?
The IUPAC name of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine (CID 140511234) is 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine.
What is the SMILES notation for 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine?
The canonical SMILES for 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine is Nc1nc2c(c3c1=NC=N3)C=CN=2.
What is the InChIKey of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine?
The InChIKey is JJNQXAUIYHTLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c9-7-6-5(11-3-12-6)4-1-2-10-8(4)13-7/h1-3H,(H2,9,10,13).
What are the key properties of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine?
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine has a molecular weight of 171.16 g/mol, XLogP of -0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaen-7-amine is sourced from PubChem (CID 140511234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).