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

C19H19FN4O2S — CID 91628676

IUPAC4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccs1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C19H19FN4O2S/c20-14-4-1-2-5-15(14)24-17(21-22-19(24)26)12-13-7-9-23(10-8-13)18(25)16-6-3-11-27-16/h1-6,11,13H,7-10,12H2,(H,22,26)
InChIKeyUEBFZAUPBSBPBZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.86
Rot. Bonds4

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

4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91628676) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91628676
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccs1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C19H19FN4O2S/c20-14-4-1-2-5-15(14)24-17(21-22-19(24)26)12-13-7-9-23(10-8-13)18(25)16-6-3-11-27-16/h1-6,11,13H,7-10,12H2,(H,22,26)
InChIKeyUEBFZAUPBSBPBZ-UHFFFAOYSA-N
XLogP2.86
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.86
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-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91628676) is 4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(c1cccs1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UEBFZAUPBSBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-14-4-1-2-5-15(14)24-17(21-22-19(24)26)12-13-7-9-23(10-8-13)18(25)16-6-3-11-27-16/h1-6,11,13H,7-10,12H2,(H,22,26).
What are the key properties of 4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 386.45 g/mol, XLogP of 2.86, 4 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-(thiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).