5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide

C18H19FN4O5S — CID 135567175

IUPAC5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
InChIInChI=1S/C18H19FN4O5S/c1-10(2)22(3)29(27,28)16-8-11(14(24)9-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-10,24-25H,1-3H3,(H,21,26)
InChIKeyCTHMRJYHFQZMQB-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.81
Rot. Bonds5

About 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide

5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 135567175) has the molecular formula C18H19FN4O5S and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID135567175
Molecular FormulaC18H19FN4O5S
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
InChIInChI=1S/C18H19FN4O5S/c1-10(2)22(3)29(27,28)16-8-11(14(24)9-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-10,24-25H,1-3H3,(H,21,26)
InChIKeyCTHMRJYHFQZMQB-UHFFFAOYSA-N
XLogP1.81
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.81
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-[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
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
5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-[(2-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 136332684
N-[(2-chloro-6-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzenesulfonamide
CID 136332685
N-[(2-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzenesulfonamide
CID 136332693
N-[(5-fluoro-2-methoxyphenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 136332697

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 135567175) is 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O.
What is the InChIKey of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is CTHMRJYHFQZMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O5S/c1-10(2)22(3)29(27,28)16-8-11(14(24)9-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-10,24-25H,1-3H3,(H,21,26).
What are the key properties of 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide?
5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 422.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 135567175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).