4-(triazol-1-yl)azepane

C8H14N4 — CID 89410044

IUPAC4-(triazol-1-yl)azepane
SMILESc1cn(C2CCCNCC2)nn1
InChIInChI=1S/C8H14N4/c1-2-8(3-5-9-4-1)12-7-6-10-11-12/h6-9H,1-5H2
InChIKeyAHGXYHGWKDLIPH-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.59
Rot. Bonds1

About 4-(triazol-1-yl)azepane

4-(triazol-1-yl)azepane (PubChem CID 89410044) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 4-(triazol-1-yl)azepane.

Molecular Properties

Compound Name4-(triazol-1-yl)azepane
PubChem CID89410044
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name4-(triazol-1-yl)azepane
SMILESc1cn(C2CCCNCC2)nn1
InChIInChI=1S/C8H14N4/c1-2-8(3-5-9-4-1)12-7-6-10-11-12/h6-9H,1-5H2
InChIKeyAHGXYHGWKDLIPH-UHFFFAOYSA-N
XLogP0.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(triazol-1-yl)azepane?
The IUPAC name of 4-(triazol-1-yl)azepane (CID 89410044) is 4-(triazol-1-yl)azepane.
What is the SMILES notation for 4-(triazol-1-yl)azepane?
The canonical SMILES for 4-(triazol-1-yl)azepane is c1cn(C2CCCNCC2)nn1.
What is the InChIKey of 4-(triazol-1-yl)azepane?
The InChIKey is AHGXYHGWKDLIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-2-8(3-5-9-4-1)12-7-6-10-11-12/h6-9H,1-5H2.
What are the key properties of 4-(triazol-1-yl)azepane?
4-(triazol-1-yl)azepane has a molecular weight of 166.23 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triazol-1-yl)azepane is sourced from PubChem (CID 89410044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).