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

C14H24BrN3O — CID 114459452

IUPAC3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC1CCCCCC1
InChIInChI=1S/C14H24BrN3O/c1-19-9-8-18-13(16-17-14(18)11-15)10-12-6-4-2-3-5-7-12/h12H,2-11H2,1H3
InChIKeySYHFMQKJPFMYPZ-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.33
Rot. Bonds6

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

3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 114459452) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID114459452
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC1CCCCCC1
InChIInChI=1S/C14H24BrN3O/c1-19-9-8-18-13(16-17-14(18)11-15)10-12-6-4-2-3-5-7-12/h12H,2-11H2,1H3
InChIKeySYHFMQKJPFMYPZ-UHFFFAOYSA-N
XLogP3.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.33
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-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
[5-(2-cyclopentylethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395987
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole
CID 115399467
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115398926
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302273
7-(cyclopentylmethyl)-1-(2-methoxyethyl)-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16777555

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 114459452) is 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1CC1CCCCCC1.
What is the InChIKey of 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is SYHFMQKJPFMYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-19-9-8-18-13(16-17-14(18)11-15)10-12-6-4-2-3-5-7-12/h12H,2-11H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 330.27 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 114459452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).