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

C18H17F2N5O — CID 154826544

IUPAC2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(C3CNNC3)cc2)cnn1Cc1cc(F)ccc1F
InChIInChI=1S/C18H17F2N5O/c19-15-3-6-17(20)13(7-15)10-25-18(26)24(11-23-25)16-4-1-12(2-5-16)14-8-21-22-9-14/h1-7,11,14,21-22H,8-10H2
InChIKeyKFLMMLCFQYWZKX-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.55
Rot. Bonds4

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

2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826544) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826544
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(C3CNNC3)cc2)cnn1Cc1cc(F)ccc1F
InChIInChI=1S/C18H17F2N5O/c19-15-3-6-17(20)13(7-15)10-25-18(26)24(11-23-25)16-4-1-12(2-5-16)14-8-21-22-9-14/h1-7,11,14,21-22H,8-10H2
InChIKeyKFLMMLCFQYWZKX-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

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

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Related Compounds

US10562887, Example 19
CID 154826559
US10562887, Example 20
CID 154826560
US10562887, Example 28
CID 154826571
US10562887, Example 33
CID 154826576
US10562887, Example 44
CID 154826588
US10562887, Example 55
CID 154826598
US10562887, Example 81
CID 154826621
US10562887, Example 82
CID 154826622
US10562887, Example 87
CID 154826627
US10562887, Example 96
CID 154826636
US10562887, Example 104
CID 154826644
US10562887, Example 106
CID 154826646

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826544) is 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is O=c1n(-c2ccc(C3CNNC3)cc2)cnn1Cc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is KFLMMLCFQYWZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c19-15-3-6-17(20)13(7-15)10-25-18(26)24(11-23-25)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 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
2-[(2,5-difluorophenyl)methyl]-4-(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 2-[(2,5-difluorophenyl)methyl]-4-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).