N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide

C22H24N4O4 — CID 56524003

IUPACN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)COc3ccc(CCC(C)=O)cc3)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-15(27)3-4-16-5-9-19(10-6-16)30-14-21(28)23-13-20-24-22(26-25-20)17-7-11-18(29-2)12-8-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyIOCDPJHWEFSDJC-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.70
Rot. Bonds10

About N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide (PubChem CID 56524003) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
PubChem CID56524003
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)COc3ccc(CCC(C)=O)cc3)n2)cc1
InChIInChI=1S/C22H24N4O4/c1-15(27)3-4-16-5-9-19(10-6-16)30-14-21(28)23-13-20-24-22(26-25-20)17-7-11-18(29-2)12-8-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyIOCDPJHWEFSDJC-UHFFFAOYSA-N
XLogP2.70
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 56524362
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 56524279
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 56524776
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524740
2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524643
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 2568679
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
N-ethyl-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 24701129

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide (CID 56524003) is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide is COc1ccc(-c2n[nH]c(CNC(=O)COc3ccc(CCC(C)=O)cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
The InChIKey is IOCDPJHWEFSDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-15(27)3-4-16-5-9-19(10-6-16)30-14-21(28)23-13-20-24-22(26-25-20)17-7-11-18(29-2)12-8-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide?
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide is sourced from PubChem (CID 56524003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).