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

C21H23FN4O — CID 137299315

IUPAC2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(Cc3ccc(F)cc3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C21H23FN4O/c22-19-8-6-17(7-9-19)14-25-12-10-18(11-13-25)20-23-21(27)26(24-20)15-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,23,24,27)
InChIKeyNLAVJICKORWRPQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.14
Rot. Bonds5

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

2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299315) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299315
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(Cc3ccc(F)cc3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C21H23FN4O/c22-19-8-6-17(7-9-19)14-25-12-10-18(11-13-25)20-23-21(27)26(24-20)15-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,23,24,27)
InChIKeyNLAVJICKORWRPQ-UHFFFAOYSA-N
XLogP3.14
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299315) is 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCN(Cc3ccc(F)cc3)CC2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is NLAVJICKORWRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-8-6-17(7-9-19)14-25-12-10-18(11-13-25)20-23-21(27)26(24-20)15-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,23,24,27).
What are the key properties of 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 366.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).