2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

C25H32N4O2S — CID 126175432

IUPAC2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C25H32N4O2S/c1-6-29-23(15-31-22-14-18(4)12-13-21(22)17(2)3)27-28-25(29)32-16-24(30)26-19(5)20-10-8-7-9-11-20/h7-14,17,19H,6,15-16H2,1-5H3,(H,26,30)/t19-/m1/s1
InChIKeyPELMIORJGWTJIJ-LJQANCHMSA-N
MW452.62 g/mol
LogP5.28
Rot. Bonds10

About 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 126175432) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID126175432
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C25H32N4O2S/c1-6-29-23(15-31-22-14-18(4)12-13-21(22)17(2)3)27-28-25(29)32-16-24(30)26-19(5)20-10-8-7-9-11-20/h7-14,17,19H,6,15-16H2,1-5H3,(H,26,30)/t19-/m1/s1
InChIKeyPELMIORJGWTJIJ-LJQANCHMSA-N
XLogP5.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

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-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126165024
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3397317
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 5032011
N-ethyl-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2499074
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126362116
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 921036
2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21379556
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126361322
N-benzyl-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4543388
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17305492
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126062933

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (CID 126175432) is 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is PELMIORJGWTJIJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-6-29-23(15-31-22-14-18(4)12-13-21(22)17(2)3)27-28-25(29)32-16-24(30)26-19(5)20-10-8-7-9-11-20/h7-14,17,19H,6,15-16H2,1-5H3,(H,26,30)/t19-/m1/s1.
What are the key properties of 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 452.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 126175432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).