2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C22H25N3O2S — CID 3572444

IUPAC2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O2S/c1-4-25-21(14-27-19-12-10-17(11-13-19)16(2)3)23-24-22(25)28-15-20(26)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3
InChIKeyPULPKGOYDNWQEQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.98
Rot. Bonds9

About 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 3572444) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID3572444
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O2S/c1-4-25-21(14-27-19-12-10-17(11-13-19)16(2)3)23-24-22(25)28-15-20(26)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3
InChIKeyPULPKGOYDNWQEQ-UHFFFAOYSA-N
XLogP4.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3644984
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 126361205
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenacylacetamide
CID 51134659
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 126175030
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7625684
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17305118
2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1292360
ethyl 4-[[2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3969049
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 1314792

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 3572444) is 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is PULPKGOYDNWQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-25-21(14-27-19-12-10-17(11-13-19)16(2)3)23-24-22(25)28-15-20(26)18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 395.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 3572444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).