4-(triazol-1-yl)azepane;dihydrochloride

C8H16Cl2N4 — CID 122155570

IUPAC4-(triazol-1-yl)azepane;dihydrochloride
SMILESCl.Cl.c1cn(C2CCCNCC2)nn1
InChIInChI=1S/C8H14N4.2ClH/c1-2-8(3-5-9-4-1)12-7-6-10-11-12;;/h6-9H,1-5H2;2*1H
InChIKeyJGCNQYQUCYCJMY-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.44
Rot. Bonds1

About 4-(triazol-1-yl)azepane;dihydrochloride

4-(triazol-1-yl)azepane;dihydrochloride (PubChem CID 122155570) has the molecular formula C8H16Cl2N4 and a molecular weight of 239.15 g/mol. Its IUPAC name is 4-(triazol-1-yl)azepane;dihydrochloride.

Molecular Properties

Compound Name4-(triazol-1-yl)azepane;dihydrochloride
PubChem CID122155570
Molecular FormulaC8H16Cl2N4
Molecular Weight239.15 g/mol
Exact Mass238.08
IUPAC Name4-(triazol-1-yl)azepane;dihydrochloride
SMILESCl.Cl.c1cn(C2CCCNCC2)nn1
InChIInChI=1S/C8H14N4.2ClH/c1-2-8(3-5-9-4-1)12-7-6-10-11-12;;/h6-9H,1-5H2;2*1H
InChIKeyJGCNQYQUCYCJMY-UHFFFAOYSA-N
XLogP1.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.44
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;dihydrochloride?
The IUPAC name of 4-(triazol-1-yl)azepane;dihydrochloride (CID 122155570) is 4-(triazol-1-yl)azepane;dihydrochloride.
What is the SMILES notation for 4-(triazol-1-yl)azepane;dihydrochloride?
The canonical SMILES for 4-(triazol-1-yl)azepane;dihydrochloride is Cl.Cl.c1cn(C2CCCNCC2)nn1.
What is the InChIKey of 4-(triazol-1-yl)azepane;dihydrochloride?
The InChIKey is JGCNQYQUCYCJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4.2ClH/c1-2-8(3-5-9-4-1)12-7-6-10-11-12;;/h6-9H,1-5H2;2*1H.
What are the key properties of 4-(triazol-1-yl)azepane;dihydrochloride?
4-(triazol-1-yl)azepane;dihydrochloride has a molecular weight of 239.15 g/mol, XLogP of 1.44, 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;dihydrochloride is sourced from PubChem (CID 122155570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).