4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole

C11H20BrN3 — CID 107055110

IUPAC4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole
SMILESCn1cc(CCCC(Br)C(C)(C)C)nn1
InChIInChI=1S/C11H20BrN3/c1-11(2,3)10(12)7-5-6-9-8-15(4)14-13-9/h8,10H,5-7H2,1-4H3
InChIKeyCSSFYXAUGRXHRY-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.95
Rot. Bonds4

About 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole

4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole (PubChem CID 107055110) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole
PubChem CID107055110
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole
SMILESCn1cc(CCCC(Br)C(C)(C)C)nn1
InChIInChI=1S/C11H20BrN3/c1-11(2,3)10(12)7-5-6-9-8-15(4)14-13-9/h8,10H,5-7H2,1-4H3
InChIKeyCSSFYXAUGRXHRY-UHFFFAOYSA-N
XLogP2.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-5-methylhexyl)-1-methyltriazole
CID 107055103
4-(4-bromohexyl)-1-methyltriazole
CID 107055099
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
N-tert-butyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054859
4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
1-methyl-4-pent-4-ynyltriazole
CID 58281228
1-methyl-4-(9-methyldec-7-ynyl)triazole
CID 155740061
ethane;1-methyl-4-propyltriazole
CID 168923376
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
2-methyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054917
4-(1-methoxyethoxymethyl)-1-methyltriazole
CID 174763188

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole?
The IUPAC name of 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole (CID 107055110) is 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole.
What is the SMILES notation for 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole?
The canonical SMILES for 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole is Cn1cc(CCCC(Br)C(C)(C)C)nn1.
What is the InChIKey of 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole?
The InChIKey is CSSFYXAUGRXHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-11(2,3)10(12)7-5-6-9-8-15(4)14-13-9/h8,10H,5-7H2,1-4H3.
What are the key properties of 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole?
4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole has a molecular weight of 274.21 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole is sourced from PubChem (CID 107055110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).