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

C19H23N5O5S — CID 135869626

IUPAC5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)c(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C19H23N5O5S/c1-10(2)12-8-13(16(26)9-15(12)25)18-21-22-19(27)24(18)11-5-6-14(23(3)4)17(7-11)30(20,28)29/h5-10,25-26H,1-4H3,(H,22,27)(H2,20,28,29)
InChIKeyAWQYCRPWIHHGII-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.48
Rot. Bonds5

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

5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide (PubChem CID 135869626) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide
PubChem CID135869626
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)c(S(N)(=O)=O)c2)c(O)cc1O
InChIInChI=1S/C19H23N5O5S/c1-10(2)12-8-13(16(26)9-15(12)25)18-21-22-19(27)24(18)11-5-6-14(23(3)4)17(7-11)30(20,28)29/h5-10,25-26H,1-4H3,(H,22,27)(H2,20,28,29)
InChIKeyAWQYCRPWIHHGII-UHFFFAOYSA-N
XLogP1.48
TPSA154.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
CID 135567165
5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
CID 135567175
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-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-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869620
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869624
N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzenesulfonamide
CID 136332730
N-benzyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzenesulfonamide
CID 136332747
5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 136332775

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide?
The IUPAC name of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide (CID 135869626) is 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide.
What is the SMILES notation for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide?
The canonical SMILES for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)c(S(N)(=O)=O)c2)c(O)cc1O.
What is the InChIKey of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide?
The InChIKey is AWQYCRPWIHHGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-10(2)12-8-13(16(26)9-15(12)25)18-21-22-19(27)24(18)11-5-6-14(23(3)4)17(7-11)30(20,28)29/h5-10,25-26H,1-4H3,(H,22,27)(H2,20,28,29).
What are the key properties of 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide?
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide has a molecular weight of 433.49 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide is sourced from PubChem (CID 135869626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).