4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

C22H25FN4O — CID 56868770

IUPAC4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C22H25FN4O/c1-16-7-8-18(13-20(16)23)15-27-22(28)26(14-17-5-3-2-4-6-17)21(25-27)19-9-11-24-12-10-19/h2-8,13,19,24H,9-12,14-15H2,1H3
InChIKeyJWLPUTSDROSAHB-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.06
Rot. Bonds5

About 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 56868770) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID56868770
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C22H25FN4O/c1-16-7-8-18(13-20(16)23)15-27-22(28)26(14-17-5-3-2-4-6-17)21(25-27)19-9-11-24-12-10-19/h2-8,13,19,24H,9-12,14-15H2,1H3
InChIKeyJWLPUTSDROSAHB-UHFFFAOYSA-N
XLogP3.06
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 56868770) is 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is Cc1ccc(Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)cc1F.
What is the InChIKey of 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is JWLPUTSDROSAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-16-7-8-18(13-20(16)23)15-27-22(28)26(14-17-5-3-2-4-6-17)21(25-27)19-9-11-24-12-10-19/h2-8,13,19,24H,9-12,14-15H2,1H3.
What are the key properties of 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 380.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(3-fluoro-4-methylphenyl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56868770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).