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

C13H24BrN3 — CID 115399568

IUPAC3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CC(C)CC(C)(C)C
InChIInChI=1S/C13H24BrN3/c1-6-17-11(15-16-12(17)9-14)7-10(2)8-13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyMEWBKZCWLIHDQP-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.81
Rot. Bonds5

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

3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole (PubChem CID 115399568) has the molecular formula C13H24BrN3 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
PubChem CID115399568
Molecular FormulaC13H24BrN3
Molecular Weight302.26 g/mol
Exact Mass301.12
IUPAC Name3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CC(C)CC(C)(C)C
InChIInChI=1S/C13H24BrN3/c1-6-17-11(15-16-12(17)9-14)7-10(2)8-13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyMEWBKZCWLIHDQP-UHFFFAOYSA-N
XLogP3.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.81
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-propyl-1,2,4-triazole
CID 115399570
[4-(2-methoxyethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanamine
CID 112592807
4-propyl-3-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115394976
3-(bromomethyl)-5-(2,2-dimethylpropyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400084
3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115398085
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
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)-5-(3-methylbutan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400104

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole (CID 115399568) is 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole is CCn1c(CBr)nnc1CC(C)CC(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole?
The InChIKey is MEWBKZCWLIHDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3/c1-6-17-11(15-16-12(17)9-14)7-10(2)8-13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole has a molecular weight of 302.26 g/mol, XLogP of 3.81, 5 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-(2,4,4-trimethylpentyl)-1,2,4-triazole is sourced from PubChem (CID 115399568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).