1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

C25H24N4O3 — CID 171987609

IUPAC1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H24N4O3/c1-17(30)24-26-29(21-7-5-4-6-8-21)25(18-9-14-22-23(15-18)32-16-31-22)28(24)20-12-10-19(11-13-20)27(2)3/h4-15,25H,16H2,1-3H3
InChIKeyCDAFLULMAOWILS-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.41
Rot. Bonds5

About 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 171987609) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID171987609
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H24N4O3/c1-17(30)24-26-29(21-7-5-4-6-8-21)25(18-9-14-22-23(15-18)32-16-31-22)28(24)20-12-10-19(11-13-20)27(2)3/h4-15,25H,16H2,1-3H3
InChIKeyCDAFLULMAOWILS-UHFFFAOYSA-N
XLogP4.41
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 4214533
1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 7255986
1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4669332
3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole
CID 4604368
1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4186488
1-[(6R)-6-(1,3-benzodioxol-5-yl)-2-methyl-5-(4-methylphenyl)-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
CID 7263940
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
1-(10-acetyl-5,8-diphenyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaen-3-yl)ethanone
CID 24827978
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732470
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 171987609) is 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is CDAFLULMAOWILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17(30)24-26-29(21-7-5-4-6-8-21)25(18-9-14-22-23(15-18)32-16-31-22)28(24)20-12-10-19(11-13-20)27(2)3/h4-15,25H,16H2,1-3H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 428.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 171987609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).