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

C25H23N3O4 — CID 4214533

IUPAC1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H23N3O4/c1-3-30-21-12-10-19(11-13-21)27-24(17(2)29)26-28(20-7-5-4-6-8-20)25(27)18-9-14-22-23(15-18)32-16-31-22/h4-15,25H,3,16H2,1-2H3
InChIKeyMPXRDSFQWVZBOE-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.74
Rot. Bonds6

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

1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 4214533) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID4214533
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H23N3O4/c1-3-30-21-12-10-19(11-13-21)27-24(17(2)29)26-28(20-7-5-4-6-8-20)25(27)18-9-14-22-23(15-18)32-16-31-22/h4-15,25H,3,16H2,1-2H3
InChIKeyMPXRDSFQWVZBOE-UHFFFAOYSA-N
XLogP4.74
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 171987609
1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one
CID 27235696
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
1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3252406
2-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 13317425
3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole
CID 4604368
(3S,4R)-3-amino-4-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504201
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 7255986
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234
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
2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 98121953

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 4214533) is 1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-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-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CCOc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is MPXRDSFQWVZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-30-21-12-10-19(11-13-21)27-24(17(2)29)26-28(20-7-5-4-6-8-20)25(27)18-9-14-22-23(15-18)32-16-31-22/h4-15,25H,3,16H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 429.48 g/mol, XLogP of 4.74, 6 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-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 4214533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).