6-ethyl-4H-triazepine

C6H9N3 — CID 91365116

IUPAC6-ethyl-4H-triazepine
SMILESCCC1=CCN=NN=C1
InChIInChI=1S/C6H9N3/c1-2-6-3-4-7-9-8-5-6/h3,5H,2,4H2,1H3
InChIKeyXTOBBKPTQRUKKS-UHFFFAOYSA-N
MW123.16 g/mol
LogP1.77
Rot. Bonds1

About 6-ethyl-4H-triazepine

6-ethyl-4H-triazepine (PubChem CID 91365116) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 6-ethyl-4H-triazepine.

Molecular Properties

Compound Name6-ethyl-4H-triazepine
PubChem CID91365116
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name6-ethyl-4H-triazepine
SMILESCCC1=CCN=NN=C1
InChIInChI=1S/C6H9N3/c1-2-6-3-4-7-9-8-5-6/h3,5H,2,4H2,1H3
InChIKeyXTOBBKPTQRUKKS-UHFFFAOYSA-N
XLogP1.77
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4H-triazepine?
The IUPAC name of 6-ethyl-4H-triazepine (CID 91365116) is 6-ethyl-4H-triazepine.
What is the SMILES notation for 6-ethyl-4H-triazepine?
The canonical SMILES for 6-ethyl-4H-triazepine is CCC1=CCN=NN=C1.
What is the InChIKey of 6-ethyl-4H-triazepine?
The InChIKey is XTOBBKPTQRUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-2-6-3-4-7-9-8-5-6/h3,5H,2,4H2,1H3.
What are the key properties of 6-ethyl-4H-triazepine?
6-ethyl-4H-triazepine has a molecular weight of 123.16 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4H-triazepine is sourced from PubChem (CID 91365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).