4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole

C9H15F2N3O2 — CID 66216752

IUPAC4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole
SMILESCCOC(OCC)c1cn(CC(F)F)nn1
InChIInChI=1S/C9H15F2N3O2/c1-3-15-9(16-4-2)7-5-14(13-12-7)6-8(10)11/h5,8-9H,3-4,6H2,1-2H3
InChIKeyAOHOPXQUBQTGKD-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.61
Rot. Bonds7

About 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole

4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole (PubChem CID 66216752) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole
PubChem CID66216752
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole
SMILESCCOC(OCC)c1cn(CC(F)F)nn1
InChIInChI=1S/C9H15F2N3O2/c1-3-15-9(16-4-2)7-5-14(13-12-7)6-8(10)11/h5,8-9H,3-4,6H2,1-2H3
InChIKeyAOHOPXQUBQTGKD-UHFFFAOYSA-N
XLogP1.61
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole (CID 66216752) is 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole is CCOC(OCC)c1cn(CC(F)F)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole?
The InChIKey is AOHOPXQUBQTGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-3-15-9(16-4-2)7-5-14(13-12-7)6-8(10)11/h5,8-9H,3-4,6H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole?
4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole has a molecular weight of 235.23 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(2,2-difluoroethyl)triazole is sourced from PubChem (CID 66216752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).