4-(4-bromo-5-methylhexyl)-1-methyltriazole

C10H18BrN3 — CID 107055103

IUPAC4-(4-bromo-5-methylhexyl)-1-methyltriazole
SMILESCC(C)C(Br)CCCc1cn(C)nn1
InChIInChI=1S/C10H18BrN3/c1-8(2)10(11)6-4-5-9-7-14(3)13-12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyAZXGTKWVDJDRDS-UHFFFAOYSA-N
MW260.18 g/mol
LogP2.56
Rot. Bonds5

About 4-(4-bromo-5-methylhexyl)-1-methyltriazole

4-(4-bromo-5-methylhexyl)-1-methyltriazole (PubChem CID 107055103) has the molecular formula C10H18BrN3 and a molecular weight of 260.18 g/mol. Its IUPAC name is 4-(4-bromo-5-methylhexyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(4-bromo-5-methylhexyl)-1-methyltriazole
PubChem CID107055103
Molecular FormulaC10H18BrN3
Molecular Weight260.18 g/mol
Exact Mass259.07
IUPAC Name4-(4-bromo-5-methylhexyl)-1-methyltriazole
SMILESCC(C)C(Br)CCCc1cn(C)nn1
InChIInChI=1S/C10H18BrN3/c1-8(2)10(11)6-4-5-9-7-14(3)13-12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyAZXGTKWVDJDRDS-UHFFFAOYSA-N
XLogP2.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole
CID 107055110
4-(4-bromohexyl)-1-methyltriazole
CID 107055099
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
2-methyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054917
4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
4-(1-methoxyethoxymethyl)-1-methyltriazole
CID 174763188
1-methyl-4-pent-4-ynyltriazole
CID 58281228
1-methyl-4-(9-methyldec-7-ynyl)triazole
CID 155740061
3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole
CID 64778955
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
CID 107058965
ethane;1-methyl-4-propyltriazole
CID 168923376

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methylhexyl)-1-methyltriazole?
The IUPAC name of 4-(4-bromo-5-methylhexyl)-1-methyltriazole (CID 107055103) is 4-(4-bromo-5-methylhexyl)-1-methyltriazole.
What is the SMILES notation for 4-(4-bromo-5-methylhexyl)-1-methyltriazole?
The canonical SMILES for 4-(4-bromo-5-methylhexyl)-1-methyltriazole is CC(C)C(Br)CCCc1cn(C)nn1.
What is the InChIKey of 4-(4-bromo-5-methylhexyl)-1-methyltriazole?
The InChIKey is AZXGTKWVDJDRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3/c1-8(2)10(11)6-4-5-9-7-14(3)13-12-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4-(4-bromo-5-methylhexyl)-1-methyltriazole?
4-(4-bromo-5-methylhexyl)-1-methyltriazole has a molecular weight of 260.18 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methylhexyl)-1-methyltriazole is sourced from PubChem (CID 107055103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).