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

C12H20BrN3O2 — CID 113302259

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC1CCCCO1
InChIInChI=1S/C12H20BrN3O2/c1-17-7-5-16-11(14-15-12(16)9-13)8-10-4-2-3-6-18-10/h10H,2-9H2,1H3
InChIKeyFGDGMFIXUYMQAF-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.93
Rot. Bonds6

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

3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 113302259) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
PubChem CID113302259
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC1CCCCO1
InChIInChI=1S/C12H20BrN3O2/c1-17-7-5-16-11(14-15-12(16)9-13)8-10-4-2-3-6-18-10/h10H,2-9H2,1H3
InChIKeyFGDGMFIXUYMQAF-UHFFFAOYSA-N
XLogP1.93
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 55185150
3-Chloro-4-(2-cyclohexyloxyethyl)-5-propyl-1,2,4-triazole
CID 55259353
3-Chloro-5-methyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 63385645
3-Chloro-5-ethyl-4-(oxan-2-ylmethyl)-1,2,4-triazole
CID 63385647
3-Chloro-4-(oxan-2-ylmethyl)-5-propyl-1,2,4-triazole
CID 63385696
3-Chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
CID 63385697
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103167613
3-(Bromomethyl)-5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103558684
4-(2-Methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104018464
3-(Bromomethyl)-5-(3-methoxybutyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 104161898
3-(Bromomethyl)-5-(2-ethyloxolan-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 105743130
Ethyl 5-methyl-4-[2-(oxan-2-yl)ethyl]-1,2,4-triazole-3-carboxylate
CID 105996516

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole (CID 113302259) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1CC1CCCCO1.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is FGDGMFIXUYMQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-17-7-5-16-11(14-15-12(16)9-13)8-10-4-2-3-6-18-10/h10H,2-9H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 318.22 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(oxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 113302259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).