N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide

C23H28N4O3 — CID 137147862

IUPACN-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCc1ccc(-n2nc(-c3c(C)ccc(CNC(=O)C(C)(C)CO)c3C)[nH]c2=O)cc1
InChIInChI=1S/C23H28N4O3/c1-14-6-10-18(11-7-14)27-22(30)25-20(26-27)19-15(2)8-9-17(16(19)3)12-24-21(29)23(4,5)13-28/h6-11,28H,12-13H2,1-5H3,(H,24,29)(H,25,26,30)
InChIKeyZZPFSVKNFSXIKY-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.79
Rot. Bonds6

About N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide

N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 137147862) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
PubChem CID137147862
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCc1ccc(-n2nc(-c3c(C)ccc(CNC(=O)C(C)(C)CO)c3C)[nH]c2=O)cc1
InChIInChI=1S/C23H28N4O3/c1-14-6-10-18(11-7-14)27-22(30)25-20(26-27)19-15(2)8-9-17(16(19)3)12-24-21(29)23(4,5)13-28/h6-11,28H,12-13H2,1-5H3,(H,24,29)(H,25,26,30)
InChIKeyZZPFSVKNFSXIKY-UHFFFAOYSA-N
XLogP2.79
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
The IUPAC name of N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide (CID 137147862) is N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide is Cc1ccc(-n2nc(-c3c(C)ccc(CNC(=O)C(C)(C)CO)c3C)[nH]c2=O)cc1.
What is the InChIKey of N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
The InChIKey is ZZPFSVKNFSXIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14-6-10-18(11-7-14)27-22(30)25-20(26-27)19-15(2)8-9-17(16(19)3)12-24-21(29)23(4,5)13-28/h6-11,28H,12-13H2,1-5H3,(H,24,29)(H,25,26,30).
What are the key properties of N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 408.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dimethyl-3-[1-(4-methylphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]phenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 137147862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).