5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole

C15H17F2N3O2 — CID 134426063

IUPAC5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole
SMILESC=Cc1n[nH]c(C(CCOCC)Oc2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H17F2N3O2/c1-3-14-18-15(20-19-14)13(7-8-21-4-2)22-10-5-6-11(16)12(17)9-10/h3,5-6,9,13H,1,4,7-8H2,2H3,(H,18,19,20)
InChIKeyHOXNXNLBLPVWJB-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.27
Rot. Bonds8

About 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole

5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole (PubChem CID 134426063) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole
PubChem CID134426063
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole
SMILESC=Cc1n[nH]c(C(CCOCC)Oc2ccc(F)c(F)c2)n1
InChIInChI=1S/C15H17F2N3O2/c1-3-14-18-15(20-19-14)13(7-8-21-4-2)22-10-5-6-11(16)12(17)9-10/h3,5-6,9,13H,1,4,7-8H2,2H3,(H,18,19,20)
InChIKeyHOXNXNLBLPVWJB-UHFFFAOYSA-N
XLogP3.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole (CID 134426063) is 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole is C=Cc1n[nH]c(C(CCOCC)Oc2ccc(F)c(F)c2)n1.
What is the InChIKey of 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole?
The InChIKey is HOXNXNLBLPVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-3-14-18-15(20-19-14)13(7-8-21-4-2)22-10-5-6-11(16)12(17)9-10/h3,5-6,9,13H,1,4,7-8H2,2H3,(H,18,19,20).
What are the key properties of 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole?
5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole has a molecular weight of 309.32 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-difluorophenoxy)-3-ethoxypropyl]-3-ethenyl-1H-1,2,4-triazole is sourced from PubChem (CID 134426063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).