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

C17H20N4O4S2 — CID 123910575

IUPAC3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(C2NNC(=S)N2c2cccc(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C17H20N4O4S2/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/h3-9,16,19,22-23H,1-2H3,(H,20,26)(H2,18,24,25)
InChIKeyNGYORXRXTCKRHG-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.77
Rot. Bonds4

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

3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide (PubChem CID 123910575) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide
PubChem CID123910575
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(C2NNC(=S)N2c2cccc(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C17H20N4O4S2/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/h3-9,16,19,22-23H,1-2H3,(H,20,26)(H2,18,24,25)
InChIKeyNGYORXRXTCKRHG-UHFFFAOYSA-N
XLogP1.77
TPSA127.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 135971883
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-Amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea
CID 89276474
5-(2,4-Dihydroxyphenyl)-4-(2-ethylphenyl)-1,2,4-triazolidine-3-thione
CID 123629005
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 135971875
3-[3-(2,4-Dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide
CID 136507004
4-[5-Ethyl-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 144926440

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide (CID 123910575) is 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide is CC(C)c1cc(C2NNC(=S)N2c2cccc(S(N)(=O)=O)c2)c(O)cc1O.
What is the InChIKey of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide?
The InChIKey is NGYORXRXTCKRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/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/h3-9,16,19,22-23H,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-1,2,4-triazolidin-4-yl]benzenesulfonamide?
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide has a molecular weight of 408.51 g/mol, XLogP of 1.77, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1,2,4-triazolidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 123910575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).