2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide

C22H24N4O5 — CID 137292475

IUPAC2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)CC3CCCO3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C22H24N4O5/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-4,6,8,10-11,14,27-28H,5,7,9,12H2,1-2H3,(H,24,30)
InChIKeyNXIBPXVCVOYEMZ-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.20
Rot. Bonds5

About 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide

2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 137292475) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID137292475
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)CC3CCCO3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C22H24N4O5/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-4,6,8,10-11,14,27-28H,5,7,9,12H2,1-2H3,(H,24,30)
InChIKeyNXIBPXVCVOYEMZ-UHFFFAOYSA-N
XLogP2.20
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.20
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]-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
N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
CID 135567174
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
Hdac/hsp90-IN-3
CID 163408819
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
5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxybenzoic acid
CID 136330733

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 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) is 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide is Cc1ccccc1-n1c(-c2cc(C(=O)N(C)CC3CCCO3)c(O)cc2O)n[nH]c1=O.
What is the InChIKey of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is NXIBPXVCVOYEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-4,6,8,10-11,14,27-28H,5,7,9,12H2,1-2H3,(H,24,30).
What are the key properties of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide?
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 424.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 137292475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).