6H-1,2,4-triazepine

C4H5N3 — CID 57208227

IUPAC6H-1,2,4-triazepine
SMILESC1=NC=NN=CC1
InChIInChI=1S/C4H5N3/c1-2-5-4-7-6-3-1/h2-4H,1H2
InChIKeyIULFKKQILBUHJB-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.47
Rot. Bonds

About 6H-1,2,4-triazepine

6H-1,2,4-triazepine (PubChem CID 57208227) has the molecular formula C4H5N3 and a molecular weight of 95.10 g/mol. Its IUPAC name is 6H-1,2,4-triazepine.

Molecular Properties

Compound Name6H-1,2,4-triazepine
PubChem CID57208227
Molecular FormulaC4H5N3
Molecular Weight95.10 g/mol
Exact Mass95.05
IUPAC Name6H-1,2,4-triazepine
SMILESC1=NC=NN=CC1
InChIInChI=1S/C4H5N3/c1-2-5-4-7-6-3-1/h2-4H,1H2
InChIKeyIULFKKQILBUHJB-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6H-1,2,4-triazepine?
The IUPAC name of 6H-1,2,4-triazepine (CID 57208227) is 6H-1,2,4-triazepine.
What is the SMILES notation for 6H-1,2,4-triazepine?
The canonical SMILES for 6H-1,2,4-triazepine is C1=NC=NN=CC1.
What is the InChIKey of 6H-1,2,4-triazepine?
The InChIKey is IULFKKQILBUHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3/c1-2-5-4-7-6-3-1/h2-4H,1H2.
What are the key properties of 6H-1,2,4-triazepine?
6H-1,2,4-triazepine has a molecular weight of 95.10 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-1,2,4-triazepine is sourced from PubChem (CID 57208227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).