3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

C13H19BrF3N3O — CID 104622996

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19BrF3N3O/c1-21-7-6-20-11(8-14)18-19-12(20)9-4-2-3-5-10(9)13(15,16)17/h9-10H,2-8H2,1H3
InChIKeyBQGXFIMBOGPAAQ-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.66
Rot. Bonds5

About 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (PubChem CID 104622996) has the molecular formula C13H19BrF3N3O and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
PubChem CID104622996
Molecular FormulaC13H19BrF3N3O
Molecular Weight370.21 g/mol
Exact Mass369.07
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H19BrF3N3O/c1-21-7-6-20-11(8-14)18-19-12(20)9-4-2-3-5-10(9)13(15,16)17/h9-10H,2-8H2,1H3
InChIKeyBQGXFIMBOGPAAQ-UHFFFAOYSA-N
XLogP3.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.66
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)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115398926
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114459452
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
[5-(1,1-dioxothian-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 104523013
[5-(2-cyclopentylethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395987
[5-(2-bicyclo[2.2.1]heptanyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 113301473
4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622363

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (CID 104622996) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is COCCn1c(CBr)nnc1C1CCCCC1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The InChIKey is BQGXFIMBOGPAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF3N3O/c1-21-7-6-20-11(8-14)18-19-12(20)9-4-2-3-5-10(9)13(15,16)17/h9-10H,2-8H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole has a molecular weight of 370.21 g/mol, XLogP of 3.66, 5 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-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is sourced from PubChem (CID 104622996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).