2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C13H23N4S+ — CID 2338522

IUPAC2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESS=c1n(C[NH+]2CCCCC2)nc2n1CCCCC2
InChIInChI=1S/C13H22N4S/c18-13-16-10-6-1-3-7-12(16)14-17(13)11-15-8-4-2-5-9-15/h1-11H2/p+1
InChIKeyVDAWJHVRHOQBSD-UHFFFAOYSA-O
MW267.42 g/mol
LogP1.17
Rot. Bonds2

About 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 2338522) has the molecular formula C13H23N4S+ and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID2338522
Molecular FormulaC13H23N4S+
Molecular Weight267.42 g/mol
Exact Mass267.16
IUPAC Name2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESS=c1n(C[NH+]2CCCCC2)nc2n1CCCCC2
InChIInChI=1S/C13H22N4S/c18-13-16-10-6-1-3-7-12(16)14-17(13)11-15-8-4-2-5-9-15/h1-11H2/p+1
InChIKeyVDAWJHVRHOQBSD-UHFFFAOYSA-O
XLogP1.17
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 2338522) is 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is S=c1n(C[NH+]2CCCCC2)nc2n1CCCCC2.
What is the InChIKey of 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is VDAWJHVRHOQBSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22N4S/c18-13-16-10-6-1-3-7-12(16)14-17(13)11-15-8-4-2-5-9-15/h1-11H2/p+1.
What are the key properties of 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 267.42 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ium-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 2338522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).