3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C10H15BrF3N3O2 — CID 103213700

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CCOCC(F)(F)F
InChIInChI=1S/C10H15BrF3N3O2/c1-18-5-3-17-8(15-16-9(17)6-11)2-4-19-7-10(12,13)14/h2-7H2,1H3
InChIKeyNBEITPOEJWXKPL-UHFFFAOYSA-N
MW346.15 g/mol
LogP1.94
Rot. Bonds8

About 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213700) has the molecular formula C10H15BrF3N3O2 and a molecular weight of 346.15 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213700
Molecular FormulaC10H15BrF3N3O2
Molecular Weight346.15 g/mol
Exact Mass345.03
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CCOCC(F)(F)F
InChIInChI=1S/C10H15BrF3N3O2/c1-18-5-3-17-8(15-16-9(17)6-11)2-4-19-7-10(12,13)14/h2-7H2,1H3
InChIKeyNBEITPOEJWXKPL-UHFFFAOYSA-N
XLogP1.94
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 55259354
3-Chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827792
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
[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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213632
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 103213637
[4-Ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213638
[4-Ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213639

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213700) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is COCCn1c(CBr)nnc1CCOCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is NBEITPOEJWXKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3N3O2/c1-18-5-3-17-8(15-16-9(17)6-11)2-4-19-7-10(12,13)14/h2-7H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 346.15 g/mol, XLogP of 1.94, 8 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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).