4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole

C8H11BrN6 — CID 130567324

IUPAC4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole
SMILESCC(Br)c1cnnn1Cc1cn(C)nn1
InChIInChI=1S/C8H11BrN6/c1-6(9)8-3-10-12-15(8)5-7-4-14(2)13-11-7/h3-4,6H,5H2,1-2H3
InChIKeyXTWHVQXLSKXYTC-UHFFFAOYSA-N
MW271.12 g/mol
LogP0.91
Rot. Bonds3

About 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole

4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole (PubChem CID 130567324) has the molecular formula C8H11BrN6 and a molecular weight of 271.12 g/mol. Its IUPAC name is 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole
PubChem CID130567324
Molecular FormulaC8H11BrN6
Molecular Weight271.12 g/mol
Exact Mass270.02
IUPAC Name4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole
SMILESCC(Br)c1cnnn1Cc1cn(C)nn1
InChIInChI=1S/C8H11BrN6/c1-6(9)8-3-10-12-15(8)5-7-4-14(2)13-11-7/h3-4,6H,5H2,1-2H3
InChIKeyXTWHVQXLSKXYTC-UHFFFAOYSA-N
XLogP0.91
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566901
5-methyl-1-[(1-methyltriazol-4-yl)methyl]tetrazole
CID 130616524
2-[5-(1-bromoethyl)triazol-1-yl]-N-carbamoylacetamide
CID 130567295
4-(4-bromohexyl)-1-methyltriazole
CID 107055099
4-[(3,5-dibromopyrazol-1-yl)methyl]-1-methyltriazole
CID 104952375
3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-amine
CID 107042795
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
1-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]ethanol
CID 107053748
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
4-(4-bromo-5-methylhexyl)-1-methyltriazole
CID 107055103

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole?
The IUPAC name of 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole (CID 130567324) is 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole is CC(Br)c1cnnn1Cc1cn(C)nn1.
What is the InChIKey of 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole?
The InChIKey is XTWHVQXLSKXYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN6/c1-6(9)8-3-10-12-15(8)5-7-4-14(2)13-11-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole?
4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole has a molecular weight of 271.12 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-bromoethyl)triazol-1-yl]methyl]-1-methyltriazole is sourced from PubChem (CID 130567324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).