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

C22H26N4O3 — CID 70717122

IUPAC2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide
SMILESCOc1ccc(-n2nc(-c3ccccc3)n(CC(=O)NCCC(C)C)c2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-16(2)13-14-23-20(27)15-25-21(17-7-5-4-6-8-17)24-26(22(25)28)18-9-11-19(29-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H,23,27)
InChIKeySTXKIOUPKFYVQM-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.87
Rot. Bonds8

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

2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 70717122) 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-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID70717122
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-(3-methylbutyl)acetamide
SMILESCOc1ccc(-n2nc(-c3ccccc3)n(CC(=O)NCCC(C)C)c2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-16(2)13-14-23-20(27)15-25-21(17-7-5-4-6-8-17)24-26(22(25)28)18-9-11-19(29-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H,23,27)
InChIKeySTXKIOUPKFYVQM-UHFFFAOYSA-N
XLogP2.87
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-propylacetamide
CID 70784155
2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methylbutyl)acetamide
CID 50927013
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide
CID 79375771
2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-methylbutyl)acetamide
CID 53195652
2-(8-methoxy-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methylbutyl)acetamide
CID 20884873
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 17288834
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylbutylamino)acetamide
CID 109005309
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
2-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110688801
2-[4,6-dimethyl-2-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyridinyl]-N-(3-methylbutyl)acetamide
CID 53091156
(9S)-9-(4-methoxyphenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892411
2-[2-(4-methoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17033010

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide (CID 70717122) is 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide is COc1ccc(-n2nc(-c3ccccc3)n(CC(=O)NCCC(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-(3-methylbutyl)acetamide?
The InChIKey is STXKIOUPKFYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16(2)13-14-23-20(27)15-25-21(17-7-5-4-6-8-17)24-26(22(25)28)18-9-11-19(29-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H,23,27).
What are the key properties of 2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide?
2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 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-(3-methylbutyl)acetamide is sourced from PubChem (CID 70717122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).