4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole

C10H16F3N3O2 — CID 66215151

IUPAC4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole
SMILESCCOC(OCC)c1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C10H16F3N3O2/c1-3-17-9(18-4-2)8-7-16(15-14-8)6-5-10(11,12)13/h7,9H,3-6H2,1-2H3
InChIKeyUXWTUHSOKLUOHU-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.30
Rot. Bonds7

About 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole

4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole (PubChem CID 66215151) has the molecular formula C10H16F3N3O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole
PubChem CID66215151
Molecular FormulaC10H16F3N3O2
Molecular Weight267.25 g/mol
Exact Mass267.12
IUPAC Name4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole
SMILESCCOC(OCC)c1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C10H16F3N3O2/c1-3-17-9(18-4-2)8-7-16(15-14-8)6-5-10(11,12)13/h7,9H,3-6H2,1-2H3
InChIKeyUXWTUHSOKLUOHU-UHFFFAOYSA-N
XLogP2.30
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.30
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-(3,3,3-trifluoropropyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole (CID 66215151) is 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole is CCOC(OCC)c1cn(CCC(F)(F)F)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole?
The InChIKey is UXWTUHSOKLUOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2/c1-3-17-9(18-4-2)8-7-16(15-14-8)6-5-10(11,12)13/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole?
4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole has a molecular weight of 267.25 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(3,3,3-trifluoropropyl)triazole is sourced from PubChem (CID 66215151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).