2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide

C22H26N4O3 — CID 70706200

IUPAC2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(-n2nc(-c3ccccc3)n(CC(=O)N(C)CC(C)C)c2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-16(2)14-24(3)20(27)15-25-21(17-8-6-5-7-9-17)23-26(22(25)28)18-10-12-19(29-4)13-11-18/h5-13,16H,14-15H2,1-4H3
InChIKeyPBUMKCJJEGONOS-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.82
Rot. Bonds7

About 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide

2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide (PubChem CID 70706200) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide
PubChem CID70706200
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(-n2nc(-c3ccccc3)n(CC(=O)N(C)CC(C)C)c2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-16(2)14-24(3)20(27)15-25-21(17-8-6-5-7-9-17)23-26(22(25)28)18-10-12-19(29-4)13-11-18/h5-13,16H,14-15H2,1-4H3
InChIKeyPBUMKCJJEGONOS-UHFFFAOYSA-N
XLogP2.82
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide (CID 70706200) is 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide is COc1ccc(-n2nc(-c3ccccc3)n(CC(=O)N(C)CC(C)C)c2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide?
The InChIKey is PBUMKCJJEGONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16(2)14-24(3)20(27)15-25-21(17-8-6-5-7-9-17)23-26(22(25)28)18-10-12-19(29-4)13-11-18/h5-13,16H,14-15H2,1-4H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide?
2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-methyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 70706200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).