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

C8H14BrN3 — CID 115399570

IUPAC3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(CBr)n1CC
InChIInChI=1S/C8H14BrN3/c1-3-5-7-10-11-8(6-9)12(7)4-2/h3-6H2,1-2H3
InChIKeyGPYHQSHMQVMYIP-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.15
Rot. Bonds4

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

3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole (PubChem CID 115399570) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
PubChem CID115399570
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(CBr)n1CC
InChIInChI=1S/C8H14BrN3/c1-3-5-7-10-11-8(6-9)12(7)4-2/h3-6H2,1-2H3
InChIKeyGPYHQSHMQVMYIP-UHFFFAOYSA-N
XLogP2.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.15
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-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole
CID 115399467
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488
3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 115399581
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568
(5-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593519
3-(1-adamantylmethyl)-5-(bromomethyl)-4-ethyl-1,2,4-triazole
CID 115399504
3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
CID 115399778
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole (CID 115399570) is 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole is CCCc1nnc(CBr)n1CC.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole?
The InChIKey is GPYHQSHMQVMYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-3-5-7-10-11-8(6-9)12(7)4-2/h3-6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole has a molecular weight of 232.12 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 115399570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).