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

C21H24N4O3S — CID 91890597

IUPAC4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)Cc4cccs4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-28-17-6-4-15(5-7-17)14-25-20(22-23-21(25)27)16-8-10-24(11-9-16)19(26)13-18-3-2-12-29-18/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,27)
InChIKeyAXLZRHHGCLEPRD-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.64
Rot. Bonds6

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

4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890597) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890597
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)Cc4cccs4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O3S/c1-28-17-6-4-15(5-7-17)14-25-20(22-23-21(25)27)16-8-10-24(11-9-16)19(26)13-18-3-2-12-29-18/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,27)
InChIKeyAXLZRHHGCLEPRD-UHFFFAOYSA-N
XLogP2.64
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809898
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890620
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 50980953
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylpiperidin-1-yl)propan-1-one
CID 90522107

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890597) is 4-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)Cc4cccs4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is AXLZRHHGCLEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-28-17-6-4-15(5-7-17)14-25-20(22-23-21(25)27)16-8-10-24(11-9-16)19(26)13-18-3-2-12-29-18/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,27).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 412.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).