1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H23N3O4S — CID 6498161

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(COc3ccccc3C)n2C)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14-7-5-6-8-17(14)28-12-20-22-23-21(24(20)2)29-13-16(25)15-9-10-18(26-3)19(11-15)27-4/h5-11H,12-13H2,1-4H3
InChIKeyNNVDQGZVCQJPSP-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.69
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6498161) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID6498161
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(COc3ccccc3C)n2C)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14-7-5-6-8-17(14)28-12-20-22-23-21(24(20)2)29-13-16(25)15-9-10-18(26-3)19(11-15)27-4/h5-11H,12-13H2,1-4H3
InChIKeyNNVDQGZVCQJPSP-UHFFFAOYSA-N
XLogP3.69
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
1-(3-fluoro-4-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7680550
dimethyl 5-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 17304383
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
1-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138947
methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7550697
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 21166234
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6498161) is 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(COc3ccccc3C)n2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NNVDQGZVCQJPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-7-5-6-8-17(14)28-12-20-22-23-21(24(20)2)29-13-16(25)15-9-10-18(26-3)19(11-15)27-4/h5-11H,12-13H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 413.50 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6498161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).