5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole

C10H16N5+ — CID 10040025

IUPAC5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole
SMILESCCCCn1cc[n+](Cc2ncn[nH]2)c1
InChIInChI=1S/C10H16N5/c1-2-3-4-14-5-6-15(9-14)7-10-11-8-12-13-10/h5-6,8-9H,2-4,7H2,1H3,(H,11,12,13)/q+1
InChIKeyOCCAFBMGSKWWGF-UHFFFAOYSA-N
MW206.27 g/mol
LogP0.74
Rot. Bonds5

About 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole

5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole (PubChem CID 10040025) has the molecular formula C10H16N5+ and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole
PubChem CID10040025
Molecular FormulaC10H16N5+
Molecular Weight206.27 g/mol
Exact Mass206.14
IUPAC Name5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole
SMILESCCCCn1cc[n+](Cc2ncn[nH]2)c1
InChIInChI=1S/C10H16N5/c1-2-3-4-14-5-6-15(9-14)7-10-11-8-12-13-10/h5-6,8-9H,2-4,7H2,1H3,(H,11,12,13)/q+1
InChIKeyOCCAFBMGSKWWGF-UHFFFAOYSA-N
XLogP0.74
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Tetrazole, 5-((1-methyl-1H-imidazol-2-yl)methyl)-
CID 3048689
5-(7-Imidazol-1-yl-heptyl)-1H-tetrazole
CID 44269990
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
CID 53590281
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1H-imidazol-1-yl)propan-2-amine
CID 56713810
5-(1H-imidazol-2-yl)-1H-1,2,4-triazole
CID 136085305
4-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4H-1,2,4-triazole
CID 50965463
N-methyl-1-(1-methylimidazol-2-yl)-N-[(1-propyltetrazol-5-yl)methyl]methanamine
CID 71943990
1-tert-butyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazole
CID 72927815
2-{4-[(5-Ethyl-1H-1,2,4-triazol-3-YL)methyl]piperazin-1-YL}pyrazine
CID 91831415
N-[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine
CID 91840171
1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
CID 97452482
1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)piperazine
CID 118772218

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole (CID 10040025) is 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole is CCCCn1cc[n+](Cc2ncn[nH]2)c1.
What is the InChIKey of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole?
The InChIKey is OCCAFBMGSKWWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5/c1-2-3-4-14-5-6-15(9-14)7-10-11-8-12-13-10/h5-6,8-9H,2-4,7H2,1H3,(H,11,12,13)/q+1.
What are the key properties of 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole?
5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole has a molecular weight of 206.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 10040025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).