5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole

C9H16BrN3 — CID 66048181

IUPAC5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(C)(C)CBr
InChIInChI=1S/C9H16BrN3/c1-4-13-8(11-7-12-13)5-9(2,3)6-10/h7H,4-6H2,1-3H3
InChIKeyJVKCRYXTNUMNGI-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.26
Rot. Bonds4

About 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole

5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole (PubChem CID 66048181) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
PubChem CID66048181
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(C)(C)CBr
InChIInChI=1S/C9H16BrN3/c1-4-13-8(11-7-12-13)5-9(2,3)6-10/h7H,4-6H2,1-3H3
InChIKeyJVKCRYXTNUMNGI-UHFFFAOYSA-N
XLogP2.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.26
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-(2,3-Dimethylbutan-2-yl)-1-(1-fluoroethyl)-1,2,4-triazole
CID 161067588
1-Ethyl-5-(2-methylpropyl)-1,2,4-triazole
CID 21018610
5-(2-Methylpropyl)-1-propan-2-yl-1,2,4-triazole
CID 57938978
5-Tert-butyl-1-ethyl-1,2,4-triazole
CID 58026191
1-(Cyclobutylmethyl)-5-(2,2-dimethylpropyl)-1,2,4-triazole
CID 58157881
5-(2,2-Dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
5-(2,2-Dimethylpropyl)-1-methyl-1,2,4-triazole
CID 58920419
5-Tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole
CID 59128857
1-(2-Methylpropyl)-3-propan-2-yl-1,2,4-triazole
CID 59287368
1-Methyl-3-(2-methylbutan-2-yl)-1,2,4-triazole
CID 67309706
1-Ethyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
CID 68102923
3-(2,2-Dimethylpropyl)-1-methyl-1,2,4-triazole
CID 68152167

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole (CID 66048181) is 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole is CCn1ncnc1CC(C)(C)CBr.
What is the InChIKey of 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole?
The InChIKey is JVKCRYXTNUMNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-4-13-8(11-7-12-13)5-9(2,3)6-10/h7H,4-6H2,1-3H3.
What are the key properties of 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole?
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole has a molecular weight of 246.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 66048181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).