5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole

C6H4F3N3O — CID 21134653

IUPAC5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole
SMILESC=C(F)Oc1n[nH]c(C=C(F)F)n1
InChIInChI=1S/C6H4F3N3O/c1-3(7)13-6-10-5(11-12-6)2-4(8)9/h2H,1H2,(H,10,11,12)
InChIKeyIZJXNWNGPOZQLD-UHFFFAOYSA-N
MW191.11 g/mol
LogP1.86
Rot. Bonds3

About 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole

5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole (PubChem CID 21134653) has the molecular formula C6H4F3N3O and a molecular weight of 191.11 g/mol. Its IUPAC name is 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole
PubChem CID21134653
Molecular FormulaC6H4F3N3O
Molecular Weight191.11 g/mol
Exact Mass191.03
IUPAC Name5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole
SMILESC=C(F)Oc1n[nH]c(C=C(F)F)n1
InChIInChI=1S/C6H4F3N3O/c1-3(7)13-6-10-5(11-12-6)2-4(8)9/h2H,1H2,(H,10,11,12)
InChIKeyIZJXNWNGPOZQLD-UHFFFAOYSA-N
XLogP1.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole?
The IUPAC name of 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole (CID 21134653) is 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole is C=C(F)Oc1n[nH]c(C=C(F)F)n1.
What is the InChIKey of 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole?
The InChIKey is IZJXNWNGPOZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O/c1-3(7)13-6-10-5(11-12-6)2-4(8)9/h2H,1H2,(H,10,11,12).
What are the key properties of 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole?
5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole has a molecular weight of 191.11 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethenyl)-3-(1-fluoroethenoxy)-1H-1,2,4-triazole is sourced from PubChem (CID 21134653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).