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

C20H21FN4O2S — CID 91816533

IUPAC4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1ccsc1)N1CCCC(Cc2n[nH]c(=O)n2-c2ccccc2F)C1
InChIInChI=1S/C20H21FN4O2S/c21-16-5-1-2-6-17(16)25-18(22-23-20(25)27)10-14-4-3-8-24(12-14)19(26)11-15-7-9-28-13-15/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,23,27)
InChIKeyYRRBGXZUWNKSLL-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.79
Rot. Bonds5

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

4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91816533) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91816533
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1ccsc1)N1CCCC(Cc2n[nH]c(=O)n2-c2ccccc2F)C1
InChIInChI=1S/C20H21FN4O2S/c21-16-5-1-2-6-17(16)25-18(22-23-20(25)27)10-14-4-3-8-24(12-14)19(26)11-15-7-9-28-13-15/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,23,27)
InChIKeyYRRBGXZUWNKSLL-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91816533) is 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(Cc1ccsc1)N1CCCC(Cc2n[nH]c(=O)n2-c2ccccc2F)C1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YRRBGXZUWNKSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-16-5-1-2-6-17(16)25-18(22-23-20(25)27)10-14-4-3-8-24(12-14)19(26)11-15-7-9-28-13-15/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,23,27).
What are the key properties of 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 400.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91816533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).