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

C15H18BrN3O — CID 115398926

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C1CC1c1ccccc1
InChIInChI=1S/C15H18BrN3O/c1-20-8-7-19-14(10-16)17-18-15(19)13-9-12(13)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyLZNITONCJJUCIM-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.09
Rot. Bonds6

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

3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole (PubChem CID 115398926) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
PubChem CID115398926
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C1CC1c1ccccc1
InChIInChI=1S/C15H18BrN3O/c1-20-8-7-19-14(10-16)17-18-15(19)13-9-12(13)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKeyLZNITONCJJUCIM-UHFFFAOYSA-N
XLogP3.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.09
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)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996
3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]methanol
CID 113301681
[4-methyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]methanol
CID 115397058
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
(3R,4R)-1-(2-methoxyethyl)-3,4-diphenylpyrrolidine
CID 101077579
N,4-dimethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-amine
CID 112596248
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114459452
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302273
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
[5-(2-bicyclo[2.2.1]heptanyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 113301473

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole (CID 115398926) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole is COCCn1c(CBr)nnc1C1CC1c1ccccc1.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole?
The InChIKey is LZNITONCJJUCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-20-8-7-19-14(10-16)17-18-15(19)13-9-12(13)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole has a molecular weight of 336.23 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole is sourced from PubChem (CID 115398926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).