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

C20H21FN4O2S — CID 91890560

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1cccs1)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-16-5-3-14(4-6-16)13-25-19(22-23-20(25)27)15-7-9-24(10-8-15)18(26)12-17-2-1-11-28-17/h1-6,11,15H,7-10,12-13H2,(H,23,27)
InChIKeyGGJXTNRIPWRRBR-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.77
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890560) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890560
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1cccs1)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN4O2S/c21-16-5-3-14(4-6-16)13-25-19(22-23-20(25)27)15-7-9-24(10-8-15)18(26)12-17-2-1-11-28-17/h1-6,11,15H,7-10,12-13H2,(H,23,27)
InChIKeyGGJXTNRIPWRRBR-UHFFFAOYSA-N
XLogP2.77
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890560) is 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is O=C(Cc1cccs1)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is GGJXTNRIPWRRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-16-5-3-14(4-6-16)13-25-19(22-23-20(25)27)15-7-9-24(10-8-15)18(26)12-17-2-1-11-28-17/h1-6,11,15H,7-10,12-13H2,(H,23,27).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 400.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).