3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C21H21FN4O2 — CID 91890666

IUPAC3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1F
InChIInChI=1S/C21H21FN4O2/c1-14-7-8-16(13-18(14)22)20(27)25-11-9-15(10-12-25)19-23-24-21(28)26(19)17-5-3-2-4-6-17/h2-8,13,15H,9-12H2,1H3,(H,24,28)
InChIKeyLTAGHGKYXNBQOQ-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.03
Rot. Bonds3

About 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91890666) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91890666
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1F
InChIInChI=1S/C21H21FN4O2/c1-14-7-8-16(13-18(14)22)20(27)25-11-9-15(10-12-25)19-23-24-21(28)26(19)17-5-3-2-4-6-17/h2-8,13,15H,9-12H2,1H3,(H,24,28)
InChIKeyLTAGHGKYXNBQOQ-UHFFFAOYSA-N
XLogP3.03
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91890666) is 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is LTAGHGKYXNBQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-7-8-16(13-18(14)22)20(27)25-11-9-15(10-12-25)19-23-24-21(28)26(19)17-5-3-2-4-6-17/h2-8,13,15H,9-12H2,1H3,(H,24,28).
What are the key properties of 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 380.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).