3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole

C9H15F2N3O — CID 170255814

IUPAC3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole
SMILESCCCC(C)c1nc(OCC(F)F)n[nH]1
InChIInChI=1S/C9H15F2N3O/c1-3-4-6(2)8-12-9(14-13-8)15-5-7(10)11/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyDVPBNWUDEUPLGT-UHFFFAOYSA-N
MW219.23 g/mol
LogP2.35
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole

3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole (PubChem CID 170255814) has the molecular formula C9H15F2N3O and a molecular weight of 219.23 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole
PubChem CID170255814
Molecular FormulaC9H15F2N3O
Molecular Weight219.23 g/mol
Exact Mass219.12
IUPAC Name3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole
SMILESCCCC(C)c1nc(OCC(F)F)n[nH]1
InChIInChI=1S/C9H15F2N3O/c1-3-4-6(2)8-12-9(14-13-8)15-5-7(10)11/h6-7H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyDVPBNWUDEUPLGT-UHFFFAOYSA-N
XLogP2.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole (CID 170255814) is 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole is CCCC(C)c1nc(OCC(F)F)n[nH]1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole?
The InChIKey is DVPBNWUDEUPLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O/c1-3-4-6(2)8-12-9(14-13-8)15-5-7(10)11/h6-7H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole?
3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole has a molecular weight of 219.23 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-5-pentan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 170255814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).