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

C21H24N4O2S — CID 91809891

IUPAC4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)Cc4cccs4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O2S/c1-15-4-6-16(7-5-15)14-25-20(22-23-21(25)27)17-8-10-24(11-9-17)19(26)13-18-3-2-12-28-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,27)
InChIKeyPPFVFVOERSSRNZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.94
Rot. Bonds5

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

4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91809891) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91809891
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)Cc4cccs4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O2S/c1-15-4-6-16(7-5-15)14-25-20(22-23-21(25)27)17-8-10-24(11-9-17)19(26)13-18-3-2-12-28-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,27)
InChIKeyPPFVFVOERSSRNZ-UHFFFAOYSA-N
XLogP2.94
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
4-(4-methylbenzyl)-5-[1-(2-thienylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91890547
2-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299289
4-(2-fluorophenyl)-3-((1-(2-(thiophen-3-yl)acetyl)piperidin-3-yl)methyl)-1H-1,2,4-triazol-5(4H)-one
CID 91816533

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91809891) is 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)Cc4cccs4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is PPFVFVOERSSRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-4-6-16(7-5-15)14-25-20(22-23-21(25)27)17-8-10-24(11-9-17)19(26)13-18-3-2-12-28-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,27).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methylphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 396.52 g/mol, XLogP of 2.94, 5 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-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).