2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C25H32N4O3S — CID 126362116

IUPAC2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1CC
InChIInChI=1S/C25H32N4O3S/c1-6-29-23(15-32-21-13-8-18(5)14-22(21)31-7-2)27-28-25(29)33-16-24(30)26-20-11-9-19(10-12-20)17(3)4/h8-14,17H,6-7,15-16H2,1-5H3,(H,26,30)
InChIKeyHPSJIXSKQLANLC-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.44
Rot. Bonds11

About 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126362116) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID126362116
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1CC
InChIInChI=1S/C25H32N4O3S/c1-6-29-23(15-32-21-13-8-18(5)14-22(21)31-7-2)27-28-25(29)33-16-24(30)26-20-11-9-19(10-12-20)17(3)4/h8-14,17H,6-7,15-16H2,1-5H3,(H,26,30)
InChIKeyHPSJIXSKQLANLC-UHFFFAOYSA-N
XLogP5.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1303668
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126171948
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21167004
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 21164052
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126179763
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370
ethyl 4-[[2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3969049
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 5032011
N-(3,5-dimethylphenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367339
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632431
4-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4020687
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126172724

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 126362116) is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1CC.
What is the InChIKey of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is HPSJIXSKQLANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-6-29-23(15-32-21-13-8-18(5)14-22(21)31-7-2)27-28-25(29)33-16-24(30)26-20-11-9-19(10-12-20)17(3)4/h8-14,17H,6-7,15-16H2,1-5H3,(H,26,30).
What are the key properties of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 468.62 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126362116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).