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

C19H19F2N5O2 — CID 154826554

IUPAC2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(C2CNNC2)ccc1-n1cnn(Cc2cc(F)ccc2F)c1=O
InChIInChI=1S/C19H19F2N5O2/c1-28-18-7-12(14-8-22-23-9-14)2-5-17(18)25-11-24-26(19(25)27)10-13-6-15(20)3-4-16(13)21/h2-7,11,14,22-23H,8-10H2,1H3
InChIKeyYLSCUWQFIKOKIZ-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.56
Rot. Bonds5

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

2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826554) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826554
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(C2CNNC2)ccc1-n1cnn(Cc2cc(F)ccc2F)c1=O
InChIInChI=1S/C19H19F2N5O2/c1-28-18-7-12(14-8-22-23-9-14)2-5-17(18)25-11-24-26(19(25)27)10-13-6-15(20)3-4-16(13)21/h2-7,11,14,22-23H,8-10H2,1H3
InChIKeyYLSCUWQFIKOKIZ-UHFFFAOYSA-N
XLogP1.56
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826554) is 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(C2CNNC2)ccc1-n1cnn(Cc2cc(F)ccc2F)c1=O.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is YLSCUWQFIKOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-28-18-7-12(14-8-22-23-9-14)2-5-17(18)25-11-24-26(19(25)27)10-13-6-15(20)3-4-16(13)21/h2-7,11,14,22-23H,8-10H2,1H3.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 387.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-4-(2-methoxy-4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).