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

C20H22N4O2S — CID 90540523

IUPAC2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1csc(C(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N4O2S/c1-14-12-17(27-13-14)19(25)23-10-8-15(9-11-23)18-21-22(2)20(26)24(18)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyJRONSTOTNGRVCT-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.96
Rot. Bonds3

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

2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540523) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540523
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
SMILESCc1csc(C(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N4O2S/c1-14-12-17(27-13-14)19(25)23-10-8-15(9-11-23)18-21-22(2)20(26)24(18)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyJRONSTOTNGRVCT-UHFFFAOYSA-N
XLogP2.96
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopentyl-2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115010
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540357
5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540515
5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540529
2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540322
2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540453
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540480
N-(2-methoxyethyl)-4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90540574
5-[1-(3-methoxy-2-methylindazole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540539
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801
N-methyl-2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793786
5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540518

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one (CID 90540523) is 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one is Cc1csc(C(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)c1.
What is the InChIKey of 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is JRONSTOTNGRVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14-12-17(27-13-14)19(25)23-10-8-15(9-11-23)18-21-22(2)20(26)24(18)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one?
2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 382.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).