3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole

C7H12BrN3O — CID 115399488

IUPAC3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
SMILESCCOc1nnc(CBr)n1CC
InChIInChI=1S/C7H12BrN3O/c1-3-11-6(5-8)9-10-7(11)12-4-2/h3-5H2,1-2H3
InChIKeyNQTVQUVKLKBXIS-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.59
Rot. Bonds4

About 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole

3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole (PubChem CID 115399488) has the molecular formula C7H12BrN3O and a molecular weight of 234.10 g/mol. Its IUPAC name is 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
PubChem CID115399488
Molecular FormulaC7H12BrN3O
Molecular Weight234.10 g/mol
Exact Mass233.02
IUPAC Name3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
SMILESCCOc1nnc(CBr)n1CC
InChIInChI=1S/C7H12BrN3O/c1-3-11-6(5-8)9-10-7(11)12-4-2/h3-5H2,1-2H3
InChIKeyNQTVQUVKLKBXIS-UHFFFAOYSA-N
XLogP1.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.59
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)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
CID 115399000
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
5-ethoxy-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596633
3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
CID 115399962
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
CID 115399474
1-(4-ethyl-5-propan-2-yloxy-1,2,4-triazol-3-yl)-N-methylmethanamine
CID 83880333
(4-benzyl-5-ethoxy-1,2,4-triazol-3-yl)methanamine
CID 83895252
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole (CID 115399488) is 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole is CCOc1nnc(CBr)n1CC.
What is the InChIKey of 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole?
The InChIKey is NQTVQUVKLKBXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O/c1-3-11-6(5-8)9-10-7(11)12-4-2/h3-5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole?
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole has a molecular weight of 234.10 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 115399488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).