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

C12H19N6+ — CID 25178010

IUPAC4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
SMILESC[n+]1ccn(Cc2cn(C[C@@H]3CCCN3)nn2)c1
InChIInChI=1S/C12H19N6/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/q+1/t11-/m0/s1
InChIKeyMISWGGXCSKFVFZ-NSHDSACASA-N
MW247.33 g/mol
LogP-0.30
Rot. Bonds4

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

4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole (PubChem CID 25178010) has the molecular formula C12H19N6+ and a molecular weight of 247.33 g/mol. Its IUPAC name is 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
PubChem CID25178010
Molecular FormulaC12H19N6+
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC Name4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
SMILESC[n+]1ccn(Cc2cn(C[C@@H]3CCCN3)nn2)c1
InChIInChI=1S/C12H19N6/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/q+1/t11-/m0/s1
InChIKeyMISWGGXCSKFVFZ-NSHDSACASA-N
XLogP-0.30
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 5-0.30
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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Related Compounds

2'-butyl-1-pyrrolidin-3-yl-1H,1'H-2,4'-biimidazole
CID 70717171
N,N,2,2-tetramethyl-3-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]propan-1-amine
CID 70757231
4-(4-{1-[1-(1H-tetrazol-5-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine hydrochloride
CID 70773810
5'-methyl-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H,3'H-2,4'-biimidazole
CID 70787208
1-(2-methylpropyl)-N-[(3-methyltriazol-4-yl)methyl]imidazol-2-amine
CID 132375692
(1S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 164632025
4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride
CID 25178009
1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine
CID 123900158
1-(Imidazol-5-ylmethyl)-1h-1,2,3-tri-azole
CID 129759567
3-[4-[(2-Nitroimidazol-1-yl)methyl]triazol-1-yl]propan-1-amine
CID 138968033
N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66191661
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-N-methylmethanamine
CID 66191725

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The IUPAC name of 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole (CID 25178010) is 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole.
What is the SMILES notation for 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The canonical SMILES for 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole is C[n+]1ccn(Cc2cn(C[C@@H]3CCCN3)nn2)c1.
What is the InChIKey of 4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The InChIKey is MISWGGXCSKFVFZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N6/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/q+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?
4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole has a molecular weight of 247.33 g/mol, XLogP of -0.30, 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 is sourced from PubChem (CID 25178010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).