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

C18H18N4O2S — CID 71837190

IUPAC4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccsc1)N1CCCC(c2n[nH]c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C18H18N4O2S/c23-17(14-8-10-25-12-14)21-9-4-5-13(11-21)16-19-20-18(24)22(16)15-6-2-1-3-7-15/h1-3,6-8,10,12-13H,4-5,9,11H2,(H,20,24)
InChIKeyQBDGHFYBCNWLIY-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.64
Rot. Bonds3

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

4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 71837190) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID71837190
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccsc1)N1CCCC(c2n[nH]c(=O)n2-c2ccccc2)C1
InChIInChI=1S/C18H18N4O2S/c23-17(14-8-10-25-12-14)21-9-4-5-13(11-21)16-19-20-18(24)22(16)15-6-2-1-3-7-15/h1-3,6-8,10,12-13H,4-5,9,11H2,(H,20,24)
InChIKeyQBDGHFYBCNWLIY-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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Related Compounds

N-[(4-Phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-YL)methyl]thiophene-2-carboxamide
CID 4162905
4-(2-fluorophenyl)-3-((1-(thiophene-2-carbonyl)piperidin-4-yl)methyl)-1H-1,2,4-triazol-5(4H)-one
CID 91628676
4-(4-fluorobenzyl)-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809851
4-(4-fluorobenzyl)-5-[1-(2-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809852
4-[(4-Fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890577
1-methyl-4-phenyl-3-(1-(1-(thiophen-2-yl)cyclopentanecarbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 71793134
1-methyl-4-phenyl-3-(1-(thiophene-3-carbonyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 71793206
4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 86771546
3-((1-(2-(methylthio)benzoyl)piperidin-4-yl)methyl)-4-(o-tolyl)-1H-1,2,4-triazol-5(4H)-one
CID 91628731
3-((1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl)methyl)-4-(o-tolyl)-1H-1,2,4-triazol-5(4H)-one
CID 91628737
4-(4-methylbenzyl)-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809832
4-(4-methylbenzyl)-5-{1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809890

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 71837190) is 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is O=C(c1ccsc1)N1CCCC(c2n[nH]c(=O)n2-c2ccccc2)C1.
What is the InChIKey of 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is QBDGHFYBCNWLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17(14-8-10-25-12-14)21-9-4-5-13(11-21)16-19-20-18(24)22(16)15-6-2-1-3-7-15/h1-3,6-8,10,12-13H,4-5,9,11H2,(H,20,24).
What are the key properties of 4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-phenyl-3-[1-(thiophene-3-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-3-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71837190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).