2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol

C12H13F2N3O2S — CID 71999548

IUPAC2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol
SMILESOCCOCCSc1n[nH]c(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C12H13F2N3O2S/c13-9-5-8(6-10(14)7-9)11-15-12(17-16-11)20-4-3-19-2-1-18/h5-7,18H,1-4H2,(H,15,16,17)
InChIKeyOXHDNOAUYRJDAO-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.85
Rot. Bonds7

About 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol

2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol (PubChem CID 71999548) has the molecular formula C12H13F2N3O2S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol
PubChem CID71999548
Molecular FormulaC12H13F2N3O2S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol
SMILESOCCOCCSc1n[nH]c(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C12H13F2N3O2S/c13-9-5-8(6-10(14)7-9)11-15-12(17-16-11)20-4-3-19-2-1-18/h5-7,18H,1-4H2,(H,15,16,17)
InChIKeyOXHDNOAUYRJDAO-UHFFFAOYSA-N
XLogP1.85
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol?
The IUPAC name of 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol (CID 71999548) is 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol is OCCOCCSc1n[nH]c(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol?
The InChIKey is OXHDNOAUYRJDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S/c13-9-5-8(6-10(14)7-9)11-15-12(17-16-11)20-4-3-19-2-1-18/h5-7,18H,1-4H2,(H,15,16,17).
What are the key properties of 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol?
2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol has a molecular weight of 301.32 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3,5-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol is sourced from PubChem (CID 71999548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).