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

C20H22N4O4S — CID 127048456

IUPAC2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C20H22N4O4S/c1-12-5-7-13(8-6-12)15(25)11-29-20-23-22-19(24(20)21)14-9-16(26-2)18(28-4)17(10-14)27-3/h5-10H,11,21H2,1-4H3
InChIKeyIUMSWMMPXIWRAW-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.97
Rot. Bonds8

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

2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 127048456) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID127048456
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC
InChIInChI=1S/C20H22N4O4S/c1-12-5-7-13(8-6-12)15(25)11-29-20-23-22-19(24(20)21)14-9-16(26-2)18(28-4)17(10-14)27-3/h5-10H,11,21H2,1-4H3
InChIKeyIUMSWMMPXIWRAW-UHFFFAOYSA-N
XLogP2.97
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2,4-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757139
6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662336
6-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3752163
triazolothiadiazine, 5H
CID 17757158
6-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24948182
6-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4351757
3-(Cinnamylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 5919647
triazolothiadiazine, 9G
CID 17757149
3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 20898942
1-(4-methylphenyl)-2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanone
CID 70694508
[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145980835
2-[[4-Amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluoro-4-methylphenyl)ethanone
CID 162649468

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 127048456) is 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC.
What is the InChIKey of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is IUMSWMMPXIWRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-12-5-7-13(8-6-12)15(25)11-29-20-23-22-19(24(20)21)14-9-16(26-2)18(28-4)17(10-14)27-3/h5-10H,11,21H2,1-4H3.
What are the key properties of 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 414.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 127048456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).