2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

C21H24N4O4 — CID 70735485

IUPAC2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCOc1ccc(-n2nc(Cc3ccccc3)n(CC(=O)N(C)CCO)c2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-23(12-13-26)20(27)15-24-19(14-16-6-4-3-5-7-16)22-25(21(24)28)17-8-10-18(29-2)11-9-17/h3-11,26H,12-15H2,1-2H3
InChIKeyRMCKRVHNOILVHK-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.08
Rot. Bonds8

About 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 70735485) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID70735485
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCOc1ccc(-n2nc(Cc3ccccc3)n(CC(=O)N(C)CCO)c2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-23(12-13-26)20(27)15-24-19(14-16-6-4-3-5-7-16)22-25(21(24)28)17-8-10-18(29-2)11-9-17/h3-11,26H,12-15H2,1-2H3
InChIKeyRMCKRVHNOILVHK-UHFFFAOYSA-N
XLogP1.08
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide (CID 70735485) is 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide is COc1ccc(-n2nc(Cc3ccccc3)n(CC(=O)N(C)CCO)c2=O)cc1.
What is the InChIKey of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is RMCKRVHNOILVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-23(12-13-26)20(27)15-24-19(14-16-6-4-3-5-7-16)22-25(21(24)28)17-8-10-18(29-2)11-9-17/h3-11,26H,12-15H2,1-2H3.
What are the key properties of 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 396.45 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 70735485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).