3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole

C8H9F6N3O — CID 103311297

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6N3O/c1-18-3-2-17-4-15-16-6(17)5(7(9,10)11)8(12,13)14/h4-5H,2-3H2,1H3
InChIKeyYPBJYWRTGRQODH-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.13
Rot. Bonds4

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 103311297) has the molecular formula C8H9F6N3O and a molecular weight of 277.17 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID103311297
Molecular FormulaC8H9F6N3O
Molecular Weight277.17 g/mol
Exact Mass277.06
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6N3O/c1-18-3-2-17-4-15-16-6(17)5(7(9,10)11)8(12,13)14/h4-5H,2-3H2,1H3
InChIKeyYPBJYWRTGRQODH-UHFFFAOYSA-N
XLogP2.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 103311297) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is YPBJYWRTGRQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3O/c1-18-3-2-17-4-15-16-6(17)5(7(9,10)11)8(12,13)14/h4-5H,2-3H2,1H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 277.17 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 103311297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).