3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole

C14H24BrN3 — CID 106829451

IUPAC3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1C1(C)CCCCC1
InChIInChI=1S/C14H24BrN3/c1-11(2)10-18-12(9-15)16-17-13(18)14(3)7-5-4-6-8-14/h11H,4-10H2,1-3H3
InChIKeyVUIYWPKDURNLGY-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.05
Rot. Bonds4

About 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 106829451) has the molecular formula C14H24BrN3 and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID106829451
Molecular FormulaC14H24BrN3
Molecular Weight314.27 g/mol
Exact Mass313.12
IUPAC Name3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1C1(C)CCCCC1
InChIInChI=1S/C14H24BrN3/c1-11(2)10-18-12(9-15)16-17-13(18)14(3)7-5-4-6-8-14/h11H,4-10H2,1-3H3
InChIKeyVUIYWPKDURNLGY-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829449
3-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395553
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199
2-[[5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827822
2-[[5-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393161
[4-(2-methylpropyl)-5-[1-(2-methylpropyl)cyclopentyl]-1,2,4-triazol-3-yl]methanol
CID 115397163
[4-ethyl-5-(1-methylcyclopentyl)-1,2,4-triazol-3-yl]methanol
CID 115396722
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442
3-(bromomethyl)-5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400084
3-(bromomethyl)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400104
3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
CID 115397580
[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 106829425

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 106829451) is 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CBr)nnc1C1(C)CCCCC1.
What is the InChIKey of 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is VUIYWPKDURNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3/c1-11(2)10-18-12(9-15)16-17-13(18)14(3)7-5-4-6-8-14/h11H,4-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 314.27 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 106829451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).