3H-1,2,5-triazepine

C4H5N3 — CID 54088778

IUPAC3H-1,2,5-triazepine
SMILESC1=CN=NCC=N1
InChIInChI=1S/C4H5N3/c1-3-6-7-4-2-5-1/h1-3H,4H2
InChIKeyMSJVAUMGBVZTIK-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.99
Rot. Bonds

About 3H-1,2,5-triazepine

3H-1,2,5-triazepine (PubChem CID 54088778) has the molecular formula C4H5N3 and a molecular weight of 95.10 g/mol. Its IUPAC name is 3H-1,2,5-triazepine.

Molecular Properties

Compound Name3H-1,2,5-triazepine
PubChem CID54088778
Molecular FormulaC4H5N3
Molecular Weight95.10 g/mol
Exact Mass95.05
IUPAC Name3H-1,2,5-triazepine
SMILESC1=CN=NCC=N1
InChIInChI=1S/C4H5N3/c1-3-6-7-4-2-5-1/h1-3H,4H2
InChIKeyMSJVAUMGBVZTIK-UHFFFAOYSA-N
XLogP0.99
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-1,2,5-triazepine?
The IUPAC name of 3H-1,2,5-triazepine (CID 54088778) is 3H-1,2,5-triazepine.
What is the SMILES notation for 3H-1,2,5-triazepine?
The canonical SMILES for 3H-1,2,5-triazepine is C1=CN=NCC=N1.
What is the InChIKey of 3H-1,2,5-triazepine?
The InChIKey is MSJVAUMGBVZTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3/c1-3-6-7-4-2-5-1/h1-3H,4H2.
What are the key properties of 3H-1,2,5-triazepine?
3H-1,2,5-triazepine has a molecular weight of 95.10 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,5-triazepine is sourced from PubChem (CID 54088778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).