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

C20H22N4O2S — CID 91809832

IUPAC4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccsc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O2S/c1-14-2-4-15(5-3-14)12-24-18(21-22-20(24)26)16-6-9-23(10-7-16)19(25)17-8-11-27-13-17/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,22,26)
InChIKeyJTYMEGODCFJYJR-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.01
Rot. Bonds4

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

4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91809832) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91809832
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4ccsc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O2S/c1-14-2-4-15(5-3-14)12-24-18(21-22-20(24)26)16-6-9-23(10-7-16)19(25)17-8-11-27-13-17/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,22,26)
InChIKeyJTYMEGODCFJYJR-UHFFFAOYSA-N
XLogP3.01
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-fluorobenzyl)-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809910
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-2-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890560
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
4-[(4-Fluorophenyl)methyl]-3-{1-[2-(thiophen-3-YL)acetyl]piperidin-4-YL}-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890585
4-(4-methylbenzyl)-5-{1-[(5-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809889
N-[2-(4-methyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl]thiophene-2-carboxamide
CID 45503188
4-phenyl-5-[1-(3-thienylcarbonyl)-3-piperidyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 71837190
4-cyclopropyl-1-methyl-3-(1-(thiophene-2-carbonyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 73167673
4-phenyl-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 86771546
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-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91809832) is 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)c4ccsc4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is JTYMEGODCFJYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14-2-4-15(5-3-14)12-24-18(21-22-20(24)26)16-6-9-23(10-7-16)19(25)17-8-11-27-13-17/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,22,26).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 382.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).