3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole

C9H15F2N3O2 — CID 103213652

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1CCOCC(F)F
InChIInChI=1S/C9H15F2N3O2/c1-15-5-3-14-7-12-13-9(14)2-4-16-6-8(10)11/h7-8H,2-6H2,1H3
InChIKeyMHUGZDACPFYBIV-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.75
Rot. Bonds8

About 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 103213652) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID103213652
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1CCOCC(F)F
InChIInChI=1S/C9H15F2N3O2/c1-15-5-3-14-7-12-13-9(14)2-4-16-6-8(10)11/h7-8H,2-6H2,1H3
InChIKeyMHUGZDACPFYBIV-UHFFFAOYSA-N
XLogP0.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethane;5-methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 157031096
5-Methyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 157031097
(1S)-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 164920643
Ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
CID 165140185
5-Propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 166500038
1-[2-(Difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 166500553
5-Ethyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 170028031
(1S)-1-[4-(1,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 175493668
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 55037738
2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 55201137
3-Tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 55259354
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 62117713

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 103213652) is 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1CCOCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is MHUGZDACPFYBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-15-5-3-14-7-12-13-9(14)2-4-16-6-8(10)11/h7-8H,2-6H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 235.23 g/mol, XLogP of 0.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 103213652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).