3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

C14H12F2N4O2S — CID 42874782

IUPAC3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESC=CCN1C(=O)CSc2nnc(COc3ccc(F)cc3F)n21
InChIInChI=1S/C14H12F2N4O2S/c1-2-5-19-13(21)8-23-14-18-17-12(20(14)19)7-22-11-4-3-9(15)6-10(11)16/h2-4,6H,1,5,7-8H2
InChIKeyPGHAVYJEQKRWLR-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.89
Rot. Bonds5

About 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (PubChem CID 42874782) has the molecular formula C14H12F2N4O2S and a molecular weight of 338.34 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
PubChem CID42874782
Molecular FormulaC14H12F2N4O2S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESC=CCN1C(=O)CSc2nnc(COc3ccc(F)cc3F)n21
InChIInChI=1S/C14H12F2N4O2S/c1-2-5-19-13(21)8-23-14-18-17-12(20(14)19)7-22-11-4-3-9(15)6-10(11)16/h2-4,6H,1,5,7-8H2
InChIKeyPGHAVYJEQKRWLR-UHFFFAOYSA-N
XLogP1.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (CID 42874782) is 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.
What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is C=CCN1C(=O)CSc2nnc(COc3ccc(F)cc3F)n21.
What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The InChIKey is PGHAVYJEQKRWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O2S/c1-2-5-19-13(21)8-23-14-18-17-12(20(14)19)7-22-11-4-3-9(15)6-10(11)16/h2-4,6H,1,5,7-8H2.
What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one has a molecular weight of 338.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenoxy)methyl]-5-prop-2-enyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is sourced from PubChem (CID 42874782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).