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

C18H17F2N5O — CID 154826560

IUPAC4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(F)ccc2F)cnn1-c1ccc(C2CNNC2)cc1
InChIInChI=1S/C18H17F2N5O/c19-15-3-6-17(20)13(7-15)10-24-11-23-25(18(24)26)16-4-1-12(2-5-16)14-8-21-22-9-14/h1-7,11,14,21-22H,8-10H2
InChIKeyQNSFQQSFKGNIRV-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.55
Rot. Bonds4

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

4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826560) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826560
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(F)ccc2F)cnn1-c1ccc(C2CNNC2)cc1
InChIInChI=1S/C18H17F2N5O/c19-15-3-6-17(20)13(7-15)10-24-11-23-25(18(24)26)16-4-1-12(2-5-16)14-8-21-22-9-14/h1-7,11,14,21-22H,8-10H2
InChIKeyQNSFQQSFKGNIRV-UHFFFAOYSA-N
XLogP1.55
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826560) is 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is O=c1n(Cc2cc(F)ccc2F)cnn1-c1ccc(C2CNNC2)cc1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is QNSFQQSFKGNIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c19-15-3-6-17(20)13(7-15)10-24-11-23-25(18(24)26)16-4-1-12(2-5-16)14-8-21-22-9-14/h1-7,11,14,21-22H,8-10H2.
What are the key properties of 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 357.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).