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

C20H23N5O2 — CID 56715027

IUPAC4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H23N5O2/c1-23-20(27)25(14-15-6-3-2-4-7-15)18(22-23)16-9-12-24(13-10-16)19(26)17-8-5-11-21-17/h2-8,11,16,21H,9-10,12-14H2,1H3
InChIKeyYYJWGFDGCLUGAH-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.98
Rot. Bonds4

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

4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 56715027) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID56715027
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H23N5O2/c1-23-20(27)25(14-15-6-3-2-4-7-15)18(22-23)16-9-12-24(13-10-16)19(26)17-8-5-11-21-17/h2-8,11,16,21H,9-10,12-14H2,1H3
InChIKeyYYJWGFDGCLUGAH-UHFFFAOYSA-N
XLogP1.98
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-benzyl-2-methyl-5-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56714567
4-benzyl-2-methyl-5-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56708853
4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 95229112
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 56703305
2-benzyl-4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115552
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
5-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one
CID 56710044
2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115527
2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115451
2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115530
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-ethyl-2-methyl-5-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56721319

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 56715027) is 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is YYJWGFDGCLUGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-23-20(27)25(14-15-6-3-2-4-7-15)18(22-23)16-9-12-24(13-10-16)19(26)17-8-5-11-21-17/h2-8,11,16,21H,9-10,12-14H2,1H3.
What are the key properties of 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 365.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56715027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).