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

C17H20N4O4S2 — CID 136507004

IUPAC3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(C2=NNC(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/h3-9,17,20,22-23,26H,1-2H3,(H2,18,24,25)
InChIKeyZIHQWVBSGNKYLZ-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.85
Rot. Bonds4

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

3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 136507004) 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-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID136507004
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESCC(C)c1cc(C2=NNC(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/h3-9,17,20,22-23,26H,1-2H3,(H2,18,24,25)
InChIKeyZIHQWVBSGNKYLZ-UHFFFAOYSA-N
XLogP1.85
TPSA128.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide (CID 136507004) is 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide is CC(C)c1cc(C2=NNC(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-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is ZIHQWVBSGNKYLZ-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/h3-9,17,20,22-23,26H,1-2H3,(H2,18,24,25).
What are the key properties of 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide?
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 408.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 136507004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).