2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one

C19H21N3O3S — CID 46855733

IUPAC2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3cccc(OC)c3)c2=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-14-20-22(15-7-9-16(24-2)10-8-15)19(23)21(14)11-12-26-18-6-4-5-17(13-18)25-3/h4-10,13H,11-12H2,1-3H3
InChIKeyYLYQAXSGDOKCBI-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.15
Rot. Bonds7

About 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 46855733) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID46855733
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C)n(CCSc3cccc(OC)c3)c2=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-14-20-22(15-7-9-16(24-2)10-8-15)19(23)21(14)11-12-26-18-6-4-5-17(13-18)25-3/h4-10,13H,11-12H2,1-3H3
InChIKeyYLYQAXSGDOKCBI-UHFFFAOYSA-N
XLogP3.15
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-hydroxyethyl)-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 23661283
2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
CID 46855878
4-[2-(4-bromophenyl)sulfonylethyl]-2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-one
CID 46855879
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
N-ethyl-3-(3-methoxyphenyl)sulfanylpropan-1-amine
CID 61385948
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 154826645
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
ethyl 2-(4-methoxyphenyl)-3-(3-methoxyphenyl)sulfanylpropanoate
CID 22123590
4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 3682674
2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159415
4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
CID 87037654

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one (CID 46855733) is 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one is COc1ccc(-n2nc(C)n(CCSc3cccc(OC)c3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is YLYQAXSGDOKCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14-20-22(15-7-9-16(24-2)10-8-15)19(23)21(14)11-12-26-18-6-4-5-17(13-18)25-3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 371.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[2-(3-methoxyphenyl)sulfanylethyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 46855733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).