3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole

C13H22BrN3O — CID 113302429

IUPAC3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CC1CCCCO1
InChIInChI=1S/C13H22BrN3O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3
InChIKeyXDJLMWOOENBHBC-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.04
Rot. Bonds3

About 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole

3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 113302429) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole
PubChem CID113302429
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CC1CCCCO1
InChIInChI=1S/C13H22BrN3O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3
InChIKeyXDJLMWOOENBHBC-UHFFFAOYSA-N
XLogP3.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
CID 103167618
3-(Bromomethyl)-4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole
CID 104161901
3-(Bromomethyl)-4-tert-butyl-5-(2-ethyloxolan-3-yl)-1,2,4-triazole
CID 105743138
3-Chloro-5-ethyl-4-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 106002944
3-Chloro-4-[2-(oxan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 106002945
3-Chloro-4-[2-(oxan-2-yl)ethyl]-5-propyl-1,2,4-triazole
CID 106002949
[4-Tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593401
[4-Tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazol-3-yl]methanol
CID 113301619
3-(Bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
CID 113302259
3-(Bromomethyl)-4-(2-methoxyethyl)-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 113302266
3-(Bromomethyl)-4-cyclopropyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 113302383
3-(Bromomethyl)-5-[2-(oxan-2-yl)ethyl]-4-propyl-1,2,4-triazole
CID 113302535

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole (CID 113302429) is 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1CC1CCCCO1.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is XDJLMWOOENBHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-13(2,3)17-11(15-16-12(17)9-14)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 316.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 113302429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).