4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride

C12H19ClN6 — CID 25178009

IUPAC4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride
SMILESC[n+]1ccn(Cc2cn(C[C@@H]3CCCN3)nn2)c1.[Cl-]
InChIInChI=1S/C12H19N6.ClH/c1-16-5-6-17(10-16)7-12-9-18(15-14-12)8-11-3-2-4-13-11;/h5-6,9-11,13H,2-4,7-8H2,1H3;1H/q+1;/p-1/t11-;/m0./s1
InChIKeyNRKRSNBWRKFHCS-MERQFXBCSA-M
MW282.78 g/mol
LogP-3.29
Rot. Bonds4

About 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride

4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride (PubChem CID 25178009) has the molecular formula C12H19ClN6 and a molecular weight of 282.78 g/mol. Its IUPAC name is 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride.

Molecular Properties

Compound Name4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride
PubChem CID25178009
Molecular FormulaC12H19ClN6
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC Name4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride
SMILESC[n+]1ccn(Cc2cn(C[C@@H]3CCCN3)nn2)c1.[Cl-]
InChIInChI=1S/C12H19N6.ClH/c1-16-5-6-17(10-16)7-12-9-18(15-14-12)8-11-3-2-4-13-11;/h5-6,9-11,13H,2-4,7-8H2,1H3;1H/q+1;/p-1/t11-;/m0./s1
InChIKeyNRKRSNBWRKFHCS-MERQFXBCSA-M
XLogP-3.29
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride?
The IUPAC name of 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride (CID 25178009) is 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride.
What is the SMILES notation for 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride?
The canonical SMILES for 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride is C[n+]1ccn(Cc2cn(C[C@@H]3CCCN3)nn2)c1.[Cl-].
What is the InChIKey of 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride?
The InChIKey is NRKRSNBWRKFHCS-MERQFXBCSA-M. The full InChI is InChI=1S/C12H19N6.ClH/c1-16-5-6-17(10-16)7-12-9-18(15-14-12)8-11-3-2-4-13-11;/h5-6,9-11,13H,2-4,7-8H2,1H3;1H/q+1;/p-1/t11-;/m0./s1.
What are the key properties of 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride?
4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride has a molecular weight of 282.78 g/mol, XLogP of -3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride is sourced from PubChem (CID 25178009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).