3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole

C14H24BrN3 — CID 107186407

IUPAC3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1C1CCCCC1(C)C
InChIInChI=1S/C14H24BrN3/c1-4-9-18-12(10-15)16-17-13(18)11-7-5-6-8-14(11,2)3/h11H,4-10H2,1-3H3
InChIKeyWXDITPZRHNBHEW-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.27
Rot. Bonds4

About 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole

3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole (PubChem CID 107186407) has the molecular formula C14H24BrN3 and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole
PubChem CID107186407
Molecular FormulaC14H24BrN3
Molecular Weight314.27 g/mol
Exact Mass313.12
IUPAC Name3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1C1CCCCC1(C)C
InChIInChI=1S/C14H24BrN3/c1-4-9-18-12(10-15)16-17-13(18)11-7-5-6-8-14(11,2)3/h11H,4-10H2,1-3H3
InChIKeyWXDITPZRHNBHEW-UHFFFAOYSA-N
XLogP4.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.27
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

3-(bromomethyl)-4-propyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
CID 115399755
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829449
[5-(2,2-dimethylcyclopentyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 107186493
[5-(2,2-dimethylcyclopentyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 107186329
3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
3-(2,2-dimethylcyclohexyl)-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 107195203
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
3-cyclopropyl-4,5-dipropyl-1,2,4-triazole
CID 144754875
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996
[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 104523095
3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
CID 115399474

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole (CID 107186407) is 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1C1CCCCC1(C)C.
What is the InChIKey of 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole?
The InChIKey is WXDITPZRHNBHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3/c1-4-9-18-12(10-15)16-17-13(18)11-7-5-6-8-14(11,2)3/h11H,4-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole has a molecular weight of 314.27 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,2-dimethylcyclohexyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 107186407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).