5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C23H27N5O2 — CID 90541010

IUPAC5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCN(C)c1cccc(C(=O)N2CCCC(c3nn(C)c(=O)n3-c3ccccc3)C2)c1
InChIInChI=1S/C23H27N5O2/c1-25(2)20-13-7-9-17(15-20)22(29)27-14-8-10-18(16-27)21-24-26(3)23(30)28(21)19-11-5-4-6-12-19/h4-7,9,11-13,15,18H,8,10,14,16H2,1-3H3
InChIKeyOAHDIXMLZWHCOC-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.66
Rot. Bonds4

About 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90541010) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID90541010
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCN(C)c1cccc(C(=O)N2CCCC(c3nn(C)c(=O)n3-c3ccccc3)C2)c1
InChIInChI=1S/C23H27N5O2/c1-25(2)20-13-7-9-17(15-20)22(29)27-14-8-10-18(16-27)21-24-26(3)23(30)28(21)19-11-5-4-6-12-19/h4-7,9,11-13,15,18H,8,10,14,16H2,1-3H3
InChIKeyOAHDIXMLZWHCOC-UHFFFAOYSA-N
XLogP2.66
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540917
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
2-methyl-4-phenyl-5-[1-(4-piperidin-1-ylsulfonylbenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90540967
5-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540913
2-methyl-5-[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 95193379
(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80660078
5-[1-(1H-indole-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540989
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540322
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95218521

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 90541010) is 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is CN(C)c1cccc(C(=O)N2CCCC(c3nn(C)c(=O)n3-c3ccccc3)C2)c1.
What is the InChIKey of 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is OAHDIXMLZWHCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-25(2)20-13-7-9-17(15-20)22(29)27-14-8-10-18(16-27)21-24-26(3)23(30)28(21)19-11-5-4-6-12-19/h4-7,9,11-13,15,18H,8,10,14,16H2,1-3H3.
What are the key properties of 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 405.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).