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

C22H25N5O2 — CID 91890643

IUPAC3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCN(C)c1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C22H25N5O2/c1-25(2)19-10-6-7-17(15-19)21(28)26-13-11-16(12-14-26)20-23-24-22(29)27(20)18-8-4-3-5-9-18/h3-10,15-16H,11-14H2,1-2H3,(H,24,29)
InChIKeyLAHPGWQZRRLEHV-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.65
Rot. Bonds4

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

3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91890643) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91890643
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCN(C)c1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1
InChIInChI=1S/C22H25N5O2/c1-25(2)19-10-6-7-17(15-19)21(28)26-13-11-16(12-14-26)20-23-24-22(29)27(20)18-8-4-3-5-9-18/h3-10,15-16H,11-14H2,1-2H3,(H,24,29)
InChIKeyLAHPGWQZRRLEHV-UHFFFAOYSA-N
XLogP2.65
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91890643) is 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is CN(C)c1cccc(C(=O)N2CCC(c3n[nH]c(=O)n3-c3ccccc3)CC2)c1.
What is the InChIKey of 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is LAHPGWQZRRLEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-25(2)19-10-6-7-17(15-19)21(28)26-13-11-16(12-14-26)20-23-24-22(29)27(20)18-8-4-3-5-9-18/h3-10,15-16H,11-14H2,1-2H3,(H,24,29).
What are the key properties of 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 391.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).