4-(4-bromohexyl)-1-methyltriazole

C9H16BrN3 — CID 107055099

IUPAC4-(4-bromohexyl)-1-methyltriazole
SMILESCCC(Br)CCCc1cn(C)nn1
InChIInChI=1S/C9H16BrN3/c1-3-8(10)5-4-6-9-7-13(2)12-11-9/h7-8H,3-6H2,1-2H3
InChIKeyDNCVEZKUSRMOJG-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.31
Rot. Bonds5

About 4-(4-bromohexyl)-1-methyltriazole

4-(4-bromohexyl)-1-methyltriazole (PubChem CID 107055099) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 4-(4-bromohexyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(4-bromohexyl)-1-methyltriazole
PubChem CID107055099
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name4-(4-bromohexyl)-1-methyltriazole
SMILESCCC(Br)CCCc1cn(C)nn1
InChIInChI=1S/C9H16BrN3/c1-3-8(10)5-4-6-9-7-13(2)12-11-9/h7-8H,3-6H2,1-2H3
InChIKeyDNCVEZKUSRMOJG-UHFFFAOYSA-N
XLogP2.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.31
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-methylhexyl)-1-methyltriazole
CID 107055103
4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole
CID 107055110
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
ethane;1-methyl-4-propyltriazole
CID 168923376
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052835
1-methyl-4-pent-4-ynyltriazole
CID 58281228
4-(1-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 107054853
2-methyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054917
ethane;4-ethyl-1-methyltriazole
CID 143593274
N-ethyl-1-(1-methyltriazol-4-yl)hexan-3-amine
CID 107044590

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromohexyl)-1-methyltriazole?
The IUPAC name of 4-(4-bromohexyl)-1-methyltriazole (CID 107055099) is 4-(4-bromohexyl)-1-methyltriazole.
What is the SMILES notation for 4-(4-bromohexyl)-1-methyltriazole?
The canonical SMILES for 4-(4-bromohexyl)-1-methyltriazole is CCC(Br)CCCc1cn(C)nn1.
What is the InChIKey of 4-(4-bromohexyl)-1-methyltriazole?
The InChIKey is DNCVEZKUSRMOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-3-8(10)5-4-6-9-7-13(2)12-11-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(4-bromohexyl)-1-methyltriazole?
4-(4-bromohexyl)-1-methyltriazole has a molecular weight of 246.15 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromohexyl)-1-methyltriazole is sourced from PubChem (CID 107055099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).