2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one

C20H20F2N4O — CID 56875766

IUPAC2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(F)ccc2F)nc(C2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C20H20F2N4O/c21-16-8-9-18(22)15(11-16)13-25-20(27)26(17-6-2-1-3-7-17)19(24-25)14-5-4-10-23-12-14/h1-3,6-9,11,14,23H,4-5,10,12-13H2
InChIKeySIBNOAUNUQUBJI-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.83
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one

2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one (PubChem CID 56875766) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
PubChem CID56875766
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cc(F)ccc2F)nc(C2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C20H20F2N4O/c21-16-8-9-18(22)15(11-16)13-25-20(27)26(17-6-2-1-3-7-17)19(24-25)14-5-4-10-23-12-14/h1-3,6-9,11,14,23H,4-5,10,12-13H2
InChIKeySIBNOAUNUQUBJI-UHFFFAOYSA-N
XLogP2.83
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluoro-5-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154892402
2-[(4-fluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56867287
2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558845
2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558060
2-(naphthalen-1-ylmethyl)-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56871829
4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
CID 56701034
2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154885697
2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95525110
2-(2-phenoxyethyl)-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95555587
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95559144
N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide
CID 95709625
5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
CID 90542420

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one (CID 56875766) is 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one is O=c1n(Cc2cc(F)ccc2F)nc(C2CCCNC2)n1-c1ccccc1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
The InChIKey is SIBNOAUNUQUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O/c21-16-8-9-18(22)15(11-16)13-25-20(27)26(17-6-2-1-3-7-17)19(24-25)14-5-4-10-23-12-14/h1-3,6-9,11,14,23H,4-5,10,12-13H2.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one?
2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one has a molecular weight of 370.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56875766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).