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

C22H26N4O2 — CID 137299300

IUPAC2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(CN2CCC(c3nn(Cc4ccccc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-28-20-9-7-18(8-10-20)15-25-13-11-19(12-14-25)21-23-22(27)26(24-21)16-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,24,27)
InChIKeyOOWIBJXLZSXLFQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.01
Rot. Bonds6

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

2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299300) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299300
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(CN2CCC(c3nn(Cc4ccccc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-28-20-9-7-18(8-10-20)15-25-13-11-19(12-14-25)21-23-22(27)26(24-21)16-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,24,27)
InChIKeyOOWIBJXLZSXLFQ-UHFFFAOYSA-N
XLogP3.01
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299556
[4-[[4-[2-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-4-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 136766157
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
2-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 135290527
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-6-methoxy-3-phenylquinoxaline
CID 51049798
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 124796345
4-benzyl-7-(4-methoxyphenyl)-1,4-oxazepane
CID 155814589
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-[(1-benzylpiperidin-4-yl)methyl]-1-(4-methoxyphenyl)methanesulfonamide
CID 16887837
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299300) is 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is COc1ccc(CN2CCC(c3nn(Cc4ccccc4)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is OOWIBJXLZSXLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-28-20-9-7-18(8-10-20)15-25-13-11-19(12-14-25)21-23-22(27)26(24-21)16-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,24,27).
What are the key properties of 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 378.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).