2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C20H30N4O3S — CID 7169940

IUPAC2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)NCCOC)n2CC(C)C)cc1
InChIInChI=1S/C20H30N4O3S/c1-5-16-6-8-17(9-7-16)27-13-18-22-23-20(24(18)12-15(2)3)28-14-19(25)21-10-11-26-4/h6-9,15H,5,10-14H2,1-4H3,(H,21,25)
InChIKeyNBDNICWBFLAPTF-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.93
Rot. Bonds12

About 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 7169940) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID7169940
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)NCCOC)n2CC(C)C)cc1
InChIInChI=1S/C20H30N4O3S/c1-5-16-6-8-17(9-7-16)27-13-18-22-23-20(24(18)12-15(2)3)28-14-19(25)21-10-11-26-4/h6-9,15H,5,10-14H2,1-4H3,(H,21,25)
InChIKeyNBDNICWBFLAPTF-UHFFFAOYSA-N
XLogP2.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
CID 112773934
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55418214
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2407759
N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633384
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 17262550
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19632202
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632194
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027797
N-benzyl-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633687
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19632207
methyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19632181
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 7169940) is 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is CCc1ccc(OCc2nnc(SCC(=O)NCCOC)n2CC(C)C)cc1.
What is the InChIKey of 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is NBDNICWBFLAPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-5-16-6-8-17(9-7-16)27-13-18-22-23-20(24(18)12-15(2)3)28-14-19(25)21-10-11-26-4/h6-9,15H,5,10-14H2,1-4H3,(H,21,25).
What are the key properties of 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 406.55 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 7169940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).