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

C24H28N4O3 — CID 91890615

IUPAC4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)Cc4cccc(C)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-17-4-3-5-19(14-17)15-22(29)27-12-10-20(11-13-27)23-25-26-24(30)28(23)16-18-6-8-21(31-2)9-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,30)
InChIKeyNALNDLPGUAXGAV-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.89
Rot. Bonds6

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

4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890615) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890615
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)Cc4cccc(C)c4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-17-4-3-5-19(14-17)15-22(29)27-12-10-20(11-13-27)23-25-26-24(30)28(23)16-18-6-8-21(31-2)9-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,30)
InChIKeyNALNDLPGUAXGAV-UHFFFAOYSA-N
XLogP2.89
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890615) is 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)Cc4cccc(C)c4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is NALNDLPGUAXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17-4-3-5-19(14-17)15-22(29)27-12-10-20(11-13-27)23-25-26-24(30)28(23)16-18-6-8-21(31-2)9-7-18/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,30).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 420.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).