1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine

C8H7N5 — CID 67216886

IUPAC1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
SMILESNc1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C8H7N5/c9-8-12-4-5-3-11-7-6(13(5)8)1-2-10-7/h1-4,10H,(H2,9,12)
InChIKeyPKOMAUQDIPXQGU-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.79
Rot. Bonds

About 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine

1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine (PubChem CID 67216886) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine.

Molecular Properties

Compound Name1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
PubChem CID67216886
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
SMILESNc1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C8H7N5/c9-8-12-4-5-3-11-7-6(13(5)8)1-2-10-7/h1-4,10H,(H2,9,12)
InChIKeyPKOMAUQDIPXQGU-UHFFFAOYSA-N
XLogP0.79
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The IUPAC name of 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine (CID 67216886) is 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine.
What is the SMILES notation for 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The canonical SMILES for 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine is Nc1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The InChIKey is PKOMAUQDIPXQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c9-8-12-4-5-3-11-7-6(13(5)8)1-2-10-7/h1-4,10H,(H2,9,12).
What are the key properties of 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine has a molecular weight of 173.18 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine is sourced from PubChem (CID 67216886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).