N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide

C20H21FN4O4 — CID 135567174

IUPACN-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
InChIInChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)
InChIKeyLRPFOJAUXAMOQR-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.65
Rot. Bonds6

About N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide

N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide (PubChem CID 135567174) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
PubChem CID135567174
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC NameN-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
InChIInChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)
InChIKeyLRPFOJAUXAMOQR-UHFFFAOYSA-N
XLogP2.65
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
CID 135567164
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide
CID 135567176
5-[2,4-dihydroxy-5-(N-benzyl-N-methylaminocarbonyl)phenyl]-4-(2-methylphenyl)-3-hydroxy-4H-1,2,4-triazole
CID 135812997
2,4-dihydroxy-N-[(2-methoxyphenyl)methyl]-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
CID 135899285
2,4-dihydroxy-N-methyl-N-[(3-methylphenyl)methyl]-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
CID 136332673
2,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
CID 136332705
2,4-dihydroxy-N-methyl-N-[(2-methylphenyl)methyl]-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
CID 136332728
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 137292475
Hdac/hsp90-IN-3
CID 163408819
2,4-dihydroxy-N'-[(Z)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]benzohydrazide
CID 135493348
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-propylbenzamide
CID 136330717
5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzamide
CID 136330718

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide (CID 135567174) is N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide is CCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O.
What is the InChIKey of N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
The InChIKey is LRPFOJAUXAMOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29).
What are the key properties of N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 400.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 135567174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).