4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

C20H21F2N5O3 — CID 154826581

IUPAC4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(-n2ncn(Cc3cccc(OC(F)F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H21F2N5O3/c1-29-18-8-15(5-6-17(18)14-9-23-24-10-14)27-20(28)26(12-25-27)11-13-3-2-4-16(7-13)30-19(21)22/h2-8,12,14,19,23-24H,9-11H2,1H3
InChIKeyYFJNZFLJXOKOJS-UHFFFAOYSA-N
MW417.42 g/mol
LogP1.88
Rot. Bonds7

About 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826581) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826581
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(-n2ncn(Cc3cccc(OC(F)F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C20H21F2N5O3/c1-29-18-8-15(5-6-17(18)14-9-23-24-10-14)27-20(28)26(12-25-27)11-13-3-2-4-16(7-13)30-19(21)22/h2-8,12,14,19,23-24H,9-11H2,1H3
InChIKeyYFJNZFLJXOKOJS-UHFFFAOYSA-N
XLogP1.88
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826581) is 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(-n2ncn(Cc3cccc(OC(F)F)c3)c2=O)ccc1C1CNNC1.
What is the InChIKey of 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is YFJNZFLJXOKOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-29-18-8-15(5-6-17(18)14-9-23-24-10-14)27-20(28)26(12-25-27)11-13-3-2-4-16(7-13)30-19(21)22/h2-8,12,14,19,23-24H,9-11H2,1H3.
What are the key properties of 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 417.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethoxy)phenyl]methyl]-2-(3-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).