4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

C19H19F2N5O — CID 154826644

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C19H19F2N5O/c1-12-24-26(15-7-5-13(6-8-15)14-9-22-23-10-14)19(27)25(12)11-16-17(20)3-2-4-18(16)21/h2-8,14,22-23H,9-11H2,1H3
InChIKeyRYTDIDMFHUHYKH-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.86
Rot. Bonds4

About 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826644) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826644
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C19H19F2N5O/c1-12-24-26(15-7-5-13(6-8-15)14-9-22-23-10-14)19(27)25(12)11-16-17(20)3-2-4-18(16)21/h2-8,14,22-23H,9-11H2,1H3
InChIKeyRYTDIDMFHUHYKH-UHFFFAOYSA-N
XLogP1.86
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826644) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is Cc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is RYTDIDMFHUHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c1-12-24-26(15-7-5-13(6-8-15)14-9-22-23-10-14)19(27)25(12)11-16-17(20)3-2-4-18(16)21/h2-8,14,22-23H,9-11H2,1H3.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 371.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).