3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one

C21H24N4O6S — CID 135971822

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)cc1O
InChIInChI=1S/C21H24N4O6S/c1-13(2)16-11-17(19(27)12-18(16)26)20-22-23-21(28)25(20)14-4-3-5-15(10-14)32(29,30)24-6-8-31-9-7-24/h3-5,10-13,26-27H,6-9H2,1-2H3,(H,23,28)
InChIKeyWNOUBTNTXUHYPD-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.78
Rot. Bonds5

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135971822) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID135971822
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)cc1O
InChIInChI=1S/C21H24N4O6S/c1-13(2)16-11-17(19(27)12-18(16)26)20-22-23-21(28)25(20)14-4-3-5-15(10-14)32(29,30)24-6-8-31-9-7-24/h3-5,10-13,26-27H,6-9H2,1-2H3,(H,23,28)
InChIKeyWNOUBTNTXUHYPD-UHFFFAOYSA-N
XLogP1.78
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[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
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-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
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-[(3-methylphenyl)methyl]benzenesulfonamide
CID 136332775
5-[4-(3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzenesulfonamide
CID 136379571
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 156158804
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 135407806
4-isopropyl-6-{5-mercapto-4-[4-(morpholin-4-ylmethyl)-phenyl]-4H-[1,2,4]triazol-3-yl}-benzene-1,3-diol
CID 135407812

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one (CID 135971822) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WNOUBTNTXUHYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-13(2)16-11-17(19(27)12-18(16)26)20-22-23-21(28)25(20)14-4-3-5-15(10-14)32(29,30)24-6-8-31-9-7-24/h3-5,10-13,26-27H,6-9H2,1-2H3,(H,23,28).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 460.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).