2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one

Name: 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₇N₃O — CID 136923897

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one

SMILESO=c1c2c(nc3n1CCCN3)CCCCC2

InChIInChI=1S/C12H17N3O/c16-11-9-5-2-1-3-6-10(9)14-12-13-7-4-8-15(11)12/h1-8H2,(H,13,14)

InChIKeyYTFOXVQPACBIJU-UHFFFAOYSA-N

MW219.29 g/mol

LogP1.33

Rot. Bonds

About 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one

2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one (PubChem CID 136923897) has the molecular formula C₁₂H₁₇N₃O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one.

Molecular Properties

Compound Name	2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one
PubChem CID	136923897
Molecular Formula	C₁₂H₁₇N₃O
Molecular Weight	219.29 g/mol
Exact Mass	219.14
IUPAC Name	2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one
SMILES	O=c1c2c(nc3n1CCCN3)CCCCC2
InChI	InChI=1S/C12H17N3O/c16-11-9-5-2-1-3-6-10(9)14-12-13-7-4-8-15(11)12/h1-8H2,(H,13,14)
InChIKey	YTFOXVQPACBIJU-UHFFFAOYSA-N
XLogP	1.33
TPSA	46.92 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	219.29
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?

The IUPAC name of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one (CID 136923897) is 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one.

What is the SMILES notation for 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?

The canonical SMILES for 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one is O=c1c2c(nc3n1CCCN3)CCCCC2.

What is the InChIKey of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?

The InChIKey is YTFOXVQPACBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c16-11-9-5-2-1-3-6-10(9)14-12-13-7-4-8-15(11)12/h1-8H2,(H,13,14).

What are the key properties of 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one?

2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one has a molecular weight of 219.29 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one is sourced from PubChem (CID 136923897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 136923897 — identifiers, structure, computed properties (public domain)

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