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

C24H22N4O4 — CID 135812997

IUPACN-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccccc3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C24H22N4O4/c1-15-8-6-7-11-19(15)28-22(25-26-24(28)32)17-12-18(21(30)13-20(17)29)23(31)27(2)14-16-9-4-3-5-10-16/h3-13,29-30H,14H2,1-2H3,(H,26,32)
InChIKeyXOWIZECDQINJIB-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.22
Rot. Bonds5

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

N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 135812997) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID135812997
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC NameN-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccccc3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C24H22N4O4/c1-15-8-6-7-11-19(15)28-22(25-26-24(28)32)17-12-18(21(30)13-20(17)29)23(31)27(2)14-16-9-4-3-5-10-16/h3-13,29-30H,14H2,1-2H3,(H,26,32)
InChIKeyXOWIZECDQINJIB-UHFFFAOYSA-N
XLogP3.22
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.22
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
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
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
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-pyridin-3-ylphenyl)methyl]benzamide
CID 145963973
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-[(2-pyridin-3-ylphenyl)methyl]benzamide
CID 135991791
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-propylbenzamide
CID 136330717

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide (CID 135812997) is N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide is Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccccc3)c(O)cc2O)n[nH]c1=O.
What is the InChIKey of N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is XOWIZECDQINJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-8-6-7-11-19(15)28-22(25-26-24(28)32)17-12-18(21(30)13-20(17)29)23(31)27(2)14-16-9-4-3-5-10-16/h3-13,29-30H,14H2,1-2H3,(H,26,32).
What are the key properties of N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 430.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 135812997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).