3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride

C12H21ClN4 — CID 75358347

IUPAC3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride
SMILESC1CCc2nnc(C3CCNCC3)n2CC1.Cl
InChIInChI=1S/C12H20N4.ClH/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10;/h10,13H,1-9H2;1H
InChIKeyFMFRYJPIVOVLRE-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.89
Rot. Bonds1

About 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride

3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride (PubChem CID 75358347) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride.

Molecular Properties

Compound Name3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride
PubChem CID75358347
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride
SMILESC1CCc2nnc(C3CCNCC3)n2CC1.Cl
InChIInChI=1S/C12H20N4.ClH/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10;/h10,13H,1-9H2;1H
InChIKeyFMFRYJPIVOVLRE-UHFFFAOYSA-N
XLogP1.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride?
The IUPAC name of 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride (CID 75358347) is 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride.
What is the SMILES notation for 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride?
The canonical SMILES for 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride is C1CCc2nnc(C3CCNCC3)n2CC1.Cl.
What is the InChIKey of 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride?
The InChIKey is FMFRYJPIVOVLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4.ClH/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10;/h10,13H,1-9H2;1H.
What are the key properties of 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride?
3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride has a molecular weight of 256.78 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine;hydrochloride is sourced from PubChem (CID 75358347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).