4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide

C23H26N4O4S — CID 650760

IUPAC4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C23H26N4O4S/c1-4-27-21(14-31-19-11-7-5-9-16(19)2)25-26-23(27)32-15-17(28)13-22(29)24-18-10-6-8-12-20(18)30-3/h5-12H,4,13-15H2,1-3H3,(H,24,29)
InChIKeyLLBBTLGUGWSSDT-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.88
Rot. Bonds11

About 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide

4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide (PubChem CID 650760) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide
PubChem CID650760
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide
SMILESCCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C23H26N4O4S/c1-4-27-21(14-31-19-11-7-5-9-16(19)2)25-26-23(27)32-15-17(28)13-22(29)24-18-10-6-8-12-20(18)30-3/h5-12H,4,13-15H2,1-3H3,(H,24,29)
InChIKeyLLBBTLGUGWSSDT-UHFFFAOYSA-N
XLogP3.88
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 665419
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649093
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649453
2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 649658
2-{2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid methyl ester
CID 650444
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
methyl 3-{[({4-ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 655111
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
3-[[2-[[4-Ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 1303882

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide (CID 650760) is 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide is CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1OC.
What is the InChIKey of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
The InChIKey is LLBBTLGUGWSSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-27-21(14-31-19-11-7-5-9-16(19)2)25-26-23(27)32-15-17(28)13-22(29)24-18-10-6-8-12-20(18)30-3/h5-12H,4,13-15H2,1-3H3,(H,24,29).
What are the key properties of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide?
4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide has a molecular weight of 454.55 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 650760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).