1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H21N3O2S — CID 42798561

IUPAC1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1
InChIInChI=1S/C24H21N3O2S/c1-17-8-6-10-19(14-17)23-25-26-24(27(23)20-11-4-3-5-12-20)30-16-22(28)18-9-7-13-21(15-18)29-2/h3-15H,16H2,1-2H3
InChIKeyFQGCGJPEGCGBII-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.23
Rot. Bonds7

About 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 42798561) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID42798561
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1
InChIInChI=1S/C24H21N3O2S/c1-17-8-6-10-19(14-17)23-25-26-24(27(23)20-11-4-3-5-12-20)30-16-22(28)18-9-7-13-21(15-18)29-2/h3-15H,16H2,1-2H3
InChIKeyFQGCGJPEGCGBII-UHFFFAOYSA-N
XLogP5.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
1-(2,5-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798565
1-(3-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1409858
N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 24518857
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693
7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39532723
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 112782285
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
N,N-dimethyl-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763535

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 42798561) is 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FQGCGJPEGCGBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-17-8-6-10-19(14-17)23-25-26-24(27(23)20-11-4-3-5-12-20)30-16-22(28)18-9-7-13-21(15-18)29-2/h3-15H,16H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 415.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42798561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).