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

C18H18N4O2S — CID 86771546

IUPAC4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccs1)N1CCCC(c2n[nH]c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C18H18N4O2S/c23-17(15-9-5-11-25-15)21-10-4-6-13(12-21)16-19-20-18(24)22(16)14-7-2-1-3-8-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,20,24)
InChIKeyHOMCDKPGJPXJNG-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.64
Rot. Bonds3

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

4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 86771546) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID86771546
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cccs1)N1CCCC(c2n[nH]c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C18H18N4O2S/c23-17(15-9-5-11-25-15)21-10-4-6-13(12-21)16-19-20-18(24)22(16)14-7-2-1-3-8-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,20,24)
InChIKeyHOMCDKPGJPXJNG-UHFFFAOYSA-N
XLogP2.64
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 86771546) is 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is O=C(c1cccs1)N1CCCC(c2n[nH]c(=O)n2-c2ccccc2)C1.
What is the InChIKey of 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is HOMCDKPGJPXJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17(15-9-5-11-25-15)21-10-4-6-13(12-21)16-19-20-18(24)22(16)14-7-2-1-3-8-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,20,24).
What are the key properties of 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 354.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 86771546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).