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

C9H13BrF3N3O2 — CID 103213699

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1COCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O2/c1-17-3-2-16-7(4-10)14-15-8(16)5-18-6-9(11,12)13/h2-6H2,1H3
InChIKeyTWIFKHFFVQRUID-UHFFFAOYSA-N
MW332.12 g/mol
LogP1.90
Rot. Bonds7

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

3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (PubChem CID 103213699) has the molecular formula C9H13BrF3N3O2 and a molecular weight of 332.12 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
PubChem CID103213699
Molecular FormulaC9H13BrF3N3O2
Molecular Weight332.12 g/mol
Exact Mass331.01
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1COCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3O2/c1-17-3-2-16-7(4-10)14-15-8(16)5-18-6-9(11,12)13/h2-6H2,1H3
InChIKeyTWIFKHFFVQRUID-UHFFFAOYSA-N
XLogP1.90
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-(Difluoromethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395995
3-Chloro-5-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827793
3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
3-Chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827951
Ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 83231335
Ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231345
Ethyl 5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 83232126
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103213629
[4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213630
[4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213631
[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 103213637

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole (CID 103213699) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1COCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
The InChIKey is TWIFKHFFVQRUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3O2/c1-17-3-2-16-7(4-10)14-15-8(16)5-18-6-9(11,12)13/h2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole has a molecular weight of 332.12 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 103213699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).