3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine

C8H7N5 — CID 67216423

IUPAC3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine
SMILESNc1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C8H7N5/c9-8-12-5-3-11-7-4(1-2-10-7)6(5)13-8/h1-3H,(H,10,11)(H3,9,12,13)
InChIKeyBMACENNNZXXETN-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.02
Rot. Bonds

About 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine

3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine (PubChem CID 67216423) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine.

Molecular Properties

Compound Name3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine
PubChem CID67216423
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine
SMILESNc1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C8H7N5/c9-8-12-5-3-11-7-4(1-2-10-7)6(5)13-8/h1-3H,(H,10,11)(H3,9,12,13)
InChIKeyBMACENNNZXXETN-UHFFFAOYSA-N
XLogP1.02
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine?
The IUPAC name of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine (CID 67216423) is 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine.
What is the SMILES notation for 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine?
The canonical SMILES for 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine is Nc1nc2c(cnc3[nH]ccc32)[nH]1.
What is the InChIKey of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine?
The InChIKey is BMACENNNZXXETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c9-8-12-5-3-11-7-4(1-2-10-7)6(5)13-8/h1-3H,(H,10,11)(H3,9,12,13).
What are the key properties of 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine?
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine has a molecular weight of 173.18 g/mol, XLogP of 1.02, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine is sourced from PubChem (CID 67216423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).