4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine

C11H21N4+ — CID 59822115

IUPAC4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(n2cnc[n+]2C)CC1
InChIInChI=1S/C11H21N4/c1-10(2)14-6-4-11(5-7-14)15-9-12-8-13(15)3/h8-11H,4-7H2,1-3H3/q+1
InChIKeyDHLKWYYOLXMSLW-UHFFFAOYSA-N
MW209.32 g/mol
LogP0.75
Rot. Bonds2

About 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine

4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine (PubChem CID 59822115) has the molecular formula C11H21N4+ and a molecular weight of 209.32 g/mol. Its IUPAC name is 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine
PubChem CID59822115
Molecular FormulaC11H21N4+
Molecular Weight209.32 g/mol
Exact Mass209.18
IUPAC Name4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(n2cnc[n+]2C)CC1
InChIInChI=1S/C11H21N4/c1-10(2)14-6-4-11(5-7-14)15-9-12-8-13(15)3/h8-11H,4-7H2,1-3H3/q+1
InChIKeyDHLKWYYOLXMSLW-UHFFFAOYSA-N
XLogP0.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1H-1,2,4-Triazole, 1-(2-piperidinoethyl)-
CID 3039955
4-(1H-1,2,4-Triazol-1-yl)piperidine
CID 23532625
1-Cyclohexyl-1,2,4-triazole
CID 15260349
1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine
CID 71861037
3-Fluoro-1-methyl-4-(1,2,4-triazol-4-yl)piperidine
CID 124187552
1-Tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine
CID 140911441
1-(1,2,4-Triazol-1-ylmethyl)piperidine
CID 4418202
N-cyclohexyl-N-(1,2,4-triazol-1-ylmethyl)cyclohexanamine
CID 13325763
1-Hexan-2-yl-1,2,4-triazole
CID 19745079
1,4-Dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
CID 20689008
1,4-Dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
CID 20689016
1-(1-Methyl-1,2,4-triazol-3-yl)piperidine
CID 21854915

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine?
The IUPAC name of 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine (CID 59822115) is 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine?
The canonical SMILES for 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine is CC(C)N1CCC(n2cnc[n+]2C)CC1.
What is the InChIKey of 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine?
The InChIKey is DHLKWYYOLXMSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N4/c1-10(2)14-6-4-11(5-7-14)15-9-12-8-13(15)3/h8-11H,4-7H2,1-3H3/q+1.
What are the key properties of 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine?
4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine has a molecular weight of 209.32 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,2,4-triazol-2-ium-1-yl)-1-propan-2-ylpiperidine is sourced from PubChem (CID 59822115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).