1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium

C12H17N4+ — CID 118390204

IUPAC1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium
SMILESCc1c[n+](C)ccc1CCc1cn(C)nn1
InChIInChI=1S/C12H17N4/c1-10-8-15(2)7-6-11(10)4-5-12-9-16(3)14-13-12/h6-9H,4-5H2,1-3H3/q+1
InChIKeyGPMNMWHZQMEPFM-UHFFFAOYSA-N
MW217.30 g/mol
LogP0.73
Rot. Bonds3

About 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium

1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium (PubChem CID 118390204) has the molecular formula C12H17N4+ and a molecular weight of 217.30 g/mol. Its IUPAC name is 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium
PubChem CID118390204
Molecular FormulaC12H17N4+
Molecular Weight217.30 g/mol
Exact Mass217.14
IUPAC Name1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium
SMILESCc1c[n+](C)ccc1CCc1cn(C)nn1
InChIInChI=1S/C12H17N4/c1-10-8-15(2)7-6-11(10)4-5-12-9-16(3)14-13-12/h6-9H,4-5H2,1-3H3/q+1
InChIKeyGPMNMWHZQMEPFM-UHFFFAOYSA-N
XLogP0.73
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 50.73
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

4-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]-1-methyltriazole
CID 112719344
4-[2-(4-fluoro-3-methylphenyl)ethyl]-1-methyltriazole
CID 112718489
4-[2-(2,5-diethylphenyl)ethyl]-1-methyltriazole
CID 112717080
ethane;1-methyl-4-propyltriazole
CID 168923376
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
1-methyl-4-[2-(2,3,4-triethoxyphenyl)ethyl]triazole
CID 112718810
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
4-[2-(4-ethoxy-2-ethylphenyl)ethyl]-1-methyltriazole
CID 112719523
ethane;4-ethyl-1-methyltriazole
CID 143593274
4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-2-amine
CID 107054471
4-[2-(3-bromophenyl)ethyl]-1-methyltriazole
CID 112717449
1,4-dimethyltriazole;1-methyl-4-[(1-methyltriazol-4-yl)methyl]triazole
CID 167563396

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium?
The IUPAC name of 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium (CID 118390204) is 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium.
What is the SMILES notation for 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium?
The canonical SMILES for 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium is Cc1c[n+](C)ccc1CCc1cn(C)nn1.
What is the InChIKey of 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium?
The InChIKey is GPMNMWHZQMEPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4/c1-10-8-15(2)7-6-11(10)4-5-12-9-16(3)14-13-12/h6-9H,4-5H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium?
1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium has a molecular weight of 217.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[2-(1-methyltriazol-4-yl)ethyl]pyridin-1-ium is sourced from PubChem (CID 118390204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).