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

C19H19F2N5O — CID 154826636

IUPAC4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H19F2N5O/c1-12-24-26(18-4-2-14(3-5-18)15-9-22-23-10-15)19(27)25(12)11-13-6-16(20)8-17(21)7-13/h2-8,15,22-23H,9-11H2,1H3
InChIKeyNABVHIWCMGXJCU-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.86
Rot. Bonds4

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

4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826636) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826636
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H19F2N5O/c1-12-24-26(18-4-2-14(3-5-18)15-9-22-23-10-15)19(27)25(12)11-13-6-16(20)8-17(21)7-13/h2-8,15,22-23H,9-11H2,1H3
InChIKeyNABVHIWCMGXJCU-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-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826636) is 4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is Cc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is NABVHIWCMGXJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c1-12-24-26(18-4-2-14(3-5-18)15-9-22-23-10-15)19(27)25(12)11-13-6-16(20)8-17(21)7-13/h2-8,15,22-23H,9-11H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3,5-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-[(3,5-difluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).