3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide

C17H18N4O4S2 — CID 135971883

IUPAC3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2cccc(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C17H18N4O4S2/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(26)21(16)10-4-3-5-11(6-10)27(18,24)25/h3-9,22-23H,1-2H3,(H,20,26)(H2,18,24,25)
InChIKeyCEOVUBSUVVTSAD-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.78
Rot. Bonds4

About 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide

3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 135971883) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID135971883
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2cccc(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C17H18N4O4S2/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(26)21(16)10-4-3-5-11(6-10)27(18,24)25/h3-9,22-23H,1-2H3,(H,20,26)(H2,18,24,25)
InChIKeyCEOVUBSUVVTSAD-UHFFFAOYSA-N
XLogP2.78
TPSA134.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide
CID 135869626
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 135869628
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one
CID 135971822
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N,N,2-trimethylbenzenesulfonamide
CID 135971851
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 135971814
3-[3-(2,4-Dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide
CID 123910575
4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 135407813
3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135453056
4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135461043
5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide
CID 135520498
4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135525535
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135616792

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide (CID 135971883) is 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide is CC(C)c1cc(-c2n[nH]c(=S)n2-c2cccc(S(N)(=O)=O)c2)c(O)cc1O.
What is the InChIKey of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is CEOVUBSUVVTSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(26)21(16)10-4-3-5-11(6-10)27(18,24)25/h3-9,22-23H,1-2H3,(H,20,26)(H2,18,24,25).
What are the key properties of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 406.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 135971883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).