5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C8H9F2N5O2 — CID 103212094

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESFC(F)COCCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H9F2N5O2/c9-5(10)3-16-2-1-6-13-8(15-17-6)7-11-4-12-14-7/h4-5H,1-3H2,(H,11,12,14)
InChIKeyBIVYSEHSIIDFAK-UHFFFAOYSA-N
MW245.19 g/mol
LogP0.68
Rot. Bonds6

About 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 103212094) has the molecular formula C8H9F2N5O2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID103212094
Molecular FormulaC8H9F2N5O2
Molecular Weight245.19 g/mol
Exact Mass245.07
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESFC(F)COCCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H9F2N5O2/c9-5(10)3-16-2-1-6-13-8(15-17-6)7-11-4-12-14-7/h4-5H,1-3H2,(H,11,12,14)
InChIKeyBIVYSEHSIIDFAK-UHFFFAOYSA-N
XLogP0.68
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 103212094) is 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is FC(F)COCCc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is BIVYSEHSIIDFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N5O2/c9-5(10)3-16-2-1-6-13-8(15-17-6)7-11-4-12-14-7/h4-5H,1-3H2,(H,11,12,14).
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 245.19 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103212094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).