2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole

C9H17N4+ — CID 118390207

IUPAC2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole
SMILESCn1ncc(C[N+]2(C)CCCC2)n1
InChIInChI=1S/C9H17N4/c1-12-10-7-9(11-12)8-13(2)5-3-4-6-13/h7H,3-6,8H2,1-2H3/q+1
InChIKeyKDEYVSNFPHIJKK-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.56
Rot. Bonds2

About 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole

2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole (PubChem CID 118390207) has the molecular formula C9H17N4+ and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole
PubChem CID118390207
Molecular FormulaC9H17N4+
Molecular Weight181.26 g/mol
Exact Mass181.14
IUPAC Name2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole
SMILESCn1ncc(C[N+]2(C)CCCC2)n1
InChIInChI=1S/C9H17N4/c1-12-10-7-9(11-12)8-13(2)5-3-4-6-13/h7H,3-6,8H2,1-2H3/q+1
InChIKeyKDEYVSNFPHIJKK-UHFFFAOYSA-N
XLogP0.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole?
The IUPAC name of 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole (CID 118390207) is 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole?
The canonical SMILES for 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole is Cn1ncc(C[N+]2(C)CCCC2)n1.
What is the InChIKey of 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole?
The InChIKey is KDEYVSNFPHIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N4/c1-12-10-7-9(11-12)8-13(2)5-3-4-6-13/h7H,3-6,8H2,1-2H3/q+1.
What are the key properties of 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole?
2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole has a molecular weight of 181.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]triazole is sourced from PubChem (CID 118390207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).