3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

C9H11BrF3N3O — CID 103213704

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESFC(F)(F)COCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C9H11BrF3N3O/c10-3-7-14-15-8(16(7)6-1-2-6)4-17-5-9(11,12)13/h6H,1-5H2
InChIKeyLXYLQQVFPFTVIK-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.59
Rot. Bonds5

About 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213704) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213704
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESFC(F)(F)COCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C9H11BrF3N3O/c10-3-7-14-15-8(16(7)6-1-2-6)4-17-5-9(11,12)13/h6H,1-5H2
InChIKeyLXYLQQVFPFTVIK-UHFFFAOYSA-N
XLogP2.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.59
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

[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
[4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213634
4-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213653
4-Cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213656
3-(Chloromethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213681
3-(Bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213699
3-(Bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213700
3-(Bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213701
3-(Bromomethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213702
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213703
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213705
3-(Bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 103213708

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213704) is 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is FC(F)(F)COCc1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is LXYLQQVFPFTVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c10-3-7-14-15-8(16(7)6-1-2-6)4-17-5-9(11,12)13/h6H,1-5H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 314.11 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).