1,3,6-triazocine

C5H5N3 — CID 57012254

IUPAC1,3,6-triazocine
SMILESC1=C/N=C\N=C/C=N\1
InChIInChI=1S/C5H5N3/c1-3-7-5-8-4-2-6-1/h1-5H/b3-1-,4-2?,6-1-,6-2?,7-3-,7-5-,8-4?,8-5-
InChIKeyNAGLMBYNRLEAGQ-UWAKYJKUSA-N
MW107.12 g/mol
LogP0.64
Rot. Bonds

About 1,3,6-triazocine

1,3,6-triazocine (PubChem CID 57012254) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 1,3,6-triazocine.

Molecular Properties

Compound Name1,3,6-triazocine
PubChem CID57012254
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name1,3,6-triazocine
SMILESC1=C/N=C\N=C/C=N\1
InChIInChI=1S/C5H5N3/c1-3-7-5-8-4-2-6-1/h1-5H/b3-1-,4-2?,6-1-,6-2?,7-3-,7-5-,8-4?,8-5-
InChIKeyNAGLMBYNRLEAGQ-UWAKYJKUSA-N
XLogP0.64
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-Triazocine
CID 135084024
N'-ethenyl-N-methylidenemethanimidamide
CID 90903236
N'-ethenyl-N-ethylideneethanimidamide
CID 117650339
3-ethenyl-4H-imidazol-3-ium
CID 123523266
N'-ethenyl-N-[(ethylideneamino)methylidene]methanimidamide
CID 129288737
N'-ethenyl-N-ethylidenemethanimidamide
CID 142344909
(NZ)-N'-ethenyl-N-ethylidenecarbamimidoyl chloride
CID 144178465
ethane;N'-ethenyl-N-ethylidenemethanimidamide
CID 145119914
N'-ethenyl-N-[(methylideneamino)methylidene]methanimidamide
CID 149183574
N'-ethenyl-N-[(ethylideneamino)methylidene]ethanimidamide
CID 156111759
N'-ethenyl-N-ethylidenecarbamimidoyl iodide
CID 174138559
N'-(ethenyliminomethyl)-N-ethylideneethanimidamide
CID 147213919

Frequently Asked Questions

What is the IUPAC name of 1,3,6-triazocine?
The IUPAC name of 1,3,6-triazocine (CID 57012254) is 1,3,6-triazocine.
What is the SMILES notation for 1,3,6-triazocine?
The canonical SMILES for 1,3,6-triazocine is C1=C/N=C\N=C/C=N\1.
What is the InChIKey of 1,3,6-triazocine?
The InChIKey is NAGLMBYNRLEAGQ-UWAKYJKUSA-N. The full InChI is InChI=1S/C5H5N3/c1-3-7-5-8-4-2-6-1/h1-5H/b3-1-,4-2?,6-1-,6-2?,7-3-,7-5-,8-4?,8-5-.
What are the key properties of 1,3,6-triazocine?
1,3,6-triazocine has a molecular weight of 107.12 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triazocine is sourced from PubChem (CID 57012254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).