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

C19H20N4O2S — CID 71793206

IUPAC2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3ccsc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20N4O2S/c1-21-19(25)23(16-7-3-2-4-8-16)17(20-21)14-6-5-10-22(12-14)18(24)15-9-11-26-13-15/h2-4,7-9,11,13-14H,5-6,10,12H2,1H3
InChIKeySDALLGBINRBNQE-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.65
Rot. Bonds3

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

2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 71793206) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID71793206
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)c3ccsc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20N4O2S/c1-21-19(25)23(16-7-3-2-4-8-16)17(20-21)14-6-5-10-22(12-14)18(24)15-9-11-26-13-15/h2-4,7-9,11,13-14H,5-6,10,12H2,1H3
InChIKeySDALLGBINRBNQE-UHFFFAOYSA-N
XLogP2.65
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 71793206) is 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCCN(C(=O)c3ccsc3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is SDALLGBINRBNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-21-19(25)23(16-7-3-2-4-8-16)17(20-21)14-6-5-10-22(12-14)18(24)15-9-11-26-13-15/h2-4,7-9,11,13-14H,5-6,10,12H2,1H3.
What are the key properties of 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 368.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71793206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).