N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C23H28N4O4S — CID 2966450

IUPACN-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCCOc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C23H28N4O4S/c1-16(24-21(28)15-17-5-7-18(29-3)8-6-17)22-25-26-23(27(22)2)32-14-13-31-20-11-9-19(30-4)10-12-20/h5-12,16H,13-15H2,1-4H3,(H,24,28)
InChIKeyQDJVFHBYTWCAGR-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.42
Rot. Bonds11

About N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 2966450) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID2966450
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(C)c2nnc(SCCOc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C23H28N4O4S/c1-16(24-21(28)15-17-5-7-18(29-3)8-6-17)22-25-26-23(27(22)2)32-14-13-31-20-11-9-19(30-4)10-12-20/h5-12,16H,13-15H2,1-4H3,(H,24,28)
InChIKeyQDJVFHBYTWCAGR-UHFFFAOYSA-N
XLogP3.42
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2964982
N-[(1R)-1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40836461
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2969447
N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2304437
N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 4016561
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124550425
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 43883596
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 3345077
2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 2220033
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40823590

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 2966450) is N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(C)c2nnc(SCCOc3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is QDJVFHBYTWCAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-16(24-21(28)15-17-5-7-18(29-3)8-6-17)22-25-26-23(27(22)2)32-14-13-31-20-11-9-19(30-4)10-12-20/h5-12,16H,13-15H2,1-4H3,(H,24,28).
What are the key properties of N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 456.57 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2966450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).