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

C29H25N5O4 — CID 135991791

IUPAC2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(2-pyridin-3-ylphenyl)methyl]benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccccc3-c3cccnc3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C29H25N5O4/c1-18-8-3-6-12-24(18)34-27(31-32-29(34)38)22-14-23(26(36)15-25(22)35)28(37)33(2)17-20-9-4-5-11-21(20)19-10-7-13-30-16-19/h3-16,35-36H,17H2,1-2H3,(H,32,38)
InChIKeyFMQLODNXSFFOAQ-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.28
Rot. Bonds6

About 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

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 (PubChem CID 135991791) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 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-[(2-pyridin-3-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(2-pyridin-3-ylphenyl)methyl]benzamide
PubChem CID135991791
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(2-pyridin-3-ylphenyl)methyl]benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccccc3-c3cccnc3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C29H25N5O4/c1-18-8-3-6-12-24(18)34-27(31-32-29(34)38)22-14-23(26(36)15-25(22)35)28(37)33(2)17-20-9-4-5-11-21(20)19-10-7-13-30-16-19/h3-16,35-36H,17H2,1-2H3,(H,32,38)
InChIKeyFMQLODNXSFFOAQ-UHFFFAOYSA-N
XLogP4.28
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2-pyridin-3-ylphenyl)methyl]benzamide?
The IUPAC name of 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) is 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.
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-[(2-pyridin-3-ylphenyl)methyl]benzamide?
The canonical SMILES for 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 is Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccccc3-c3cccnc3)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-[(2-pyridin-3-ylphenyl)methyl]benzamide?
The InChIKey is FMQLODNXSFFOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-18-8-3-6-12-24(18)34-27(31-32-29(34)38)22-14-23(26(36)15-25(22)35)28(37)33(2)17-20-9-4-5-11-21(20)19-10-7-13-30-16-19/h3-16,35-36H,17H2,1-2H3,(H,32,38).
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-[(2-pyridin-3-ylphenyl)methyl]benzamide?
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 has a molecular weight of 507.55 g/mol, XLogP of 4.28, 6 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-[(2-pyridin-3-ylphenyl)methyl]benzamide is sourced from PubChem (CID 135991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).