[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate

C21H19N3O5S3 — CID 58102255

IUPAC[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Cc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OS(C)(=O)=O)c1
InChIInChI=1S/C21H19N3O5S3/c1-31(25,26)13-14-10-11-17(19(12-14)29-32(2,27)28)20-22-23-21(30)24(20)18-9-5-7-15-6-3-4-8-16(15)18/h3-12H,13H2,1-2H3,(H,23,30)
InChIKeyFNBYUOGETSUDIG-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.63
Rot. Bonds6

About [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate

[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate (PubChem CID 58102255) has the molecular formula C21H19N3O5S3 and a molecular weight of 489.60 g/mol. Its IUPAC name is [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate
PubChem CID58102255
Molecular FormulaC21H19N3O5S3
Molecular Weight489.60 g/mol
Exact Mass489.05
IUPAC Name[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Cc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OS(C)(=O)=O)c1
InChIInChI=1S/C21H19N3O5S3/c1-31(25,26)13-14-10-11-17(19(12-14)29-32(2,27)28)20-22-23-21(30)24(20)18-9-5-7-15-6-3-4-8-16(15)18/h3-12H,13H2,1-2H3,(H,23,30)
InChIKeyFNBYUOGETSUDIG-UHFFFAOYSA-N
XLogP3.63
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135520302
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 68750670
3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 143627674
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 67469516
4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 87561122
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 10737910
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
1-ethyl-3-hydroxy-5-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 68587488

Frequently Asked Questions

What is the IUPAC name of [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate?
The IUPAC name of [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate (CID 58102255) is [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate.
What is the SMILES notation for [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate?
The canonical SMILES for [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate is CS(=O)(=O)Cc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate?
The InChIKey is FNBYUOGETSUDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S3/c1-31(25,26)13-14-10-11-17(19(12-14)29-32(2,27)28)20-22-23-21(30)24(20)18-9-5-7-15-6-3-4-8-16(15)18/h3-12H,13H2,1-2H3,(H,23,30).
What are the key properties of [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate?
[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate has a molecular weight of 489.60 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate is sourced from PubChem (CID 58102255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).