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

C21H21FN4O2 — CID 137299493

IUPAC2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCc1cccc(C(=O)N2CCCC(c3nn(-c4ccc(F)cc4)c(=O)[nH]3)C2)c1
InChIInChI=1S/C21H21FN4O2/c1-14-4-2-5-15(12-14)20(27)25-11-3-6-16(13-25)19-23-21(28)26(24-19)18-9-7-17(22)8-10-18/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3,(H,23,24,28)
InChIKeyMBWZBGKDEFDRJT-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.03
Rot. Bonds3

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

2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299493) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299493
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
SMILESCc1cccc(C(=O)N2CCCC(c3nn(-c4ccc(F)cc4)c(=O)[nH]3)C2)c1
InChIInChI=1S/C21H21FN4O2/c1-14-4-2-5-15(12-14)20(27)25-11-3-6-16(13-25)19-23-21(28)26(24-19)18-9-7-17(22)8-10-18/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3,(H,23,24,28)
InChIKeyMBWZBGKDEFDRJT-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 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one (CID 137299493) is 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is Cc1cccc(C(=O)N2CCCC(c3nn(-c4ccc(F)cc4)c(=O)[nH]3)C2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is MBWZBGKDEFDRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-4-2-5-15(12-14)20(27)25-11-3-6-16(13-25)19-23-21(28)26(24-19)18-9-7-17(22)8-10-18/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3,(H,23,24,28).
What are the key properties of 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one?
2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-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 2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).