5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide

C20H24N4O5S — CID 135520498

IUPAC5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2CC)c(O)cc1O
InChIInChI=1S/C20H24N4O5S/c1-4-10-23(3)30(28,29)18-11-14(16(25)12-17(18)26)19-21-22-20(27)24(19)15-9-7-6-8-13(15)5-2/h6-9,11-12,25-26H,4-5,10H2,1-3H3,(H,22,27)
InChIKeyJEVLXMARQFZSDC-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.23
Rot. Bonds7

About 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide

5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide (PubChem CID 135520498) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide
PubChem CID135520498
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2CC)c(O)cc1O
InChIInChI=1S/C20H24N4O5S/c1-4-10-23(3)30(28,29)18-11-14(16(25)12-17(18)26)19-21-22-20(27)24(19)15-9-7-6-8-13(15)5-2/h6-9,11-12,25-26H,4-5,10H2,1-3H3,(H,22,27)
InChIKeyJEVLXMARQFZSDC-UHFFFAOYSA-N
XLogP2.23
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
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-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 135971883
5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 136379754
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
5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 136332663
N-[(2-chloro-6-fluorophenyl)methyl]-5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzenesulfonamide
CID 136332676

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide (CID 135520498) is 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide is CCCN(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2CC)c(O)cc1O.
What is the InChIKey of 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide?
The InChIKey is JEVLXMARQFZSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-4-10-23(3)30(28,29)18-11-14(16(25)12-17(18)26)19-21-22-20(27)24(19)15-9-7-6-8-13(15)5-2/h6-9,11-12,25-26H,4-5,10H2,1-3H3,(H,22,27).
What are the key properties of 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide?
5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 135520498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).