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

C22H25N3O3S — CID 4027027

IUPAC1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(2)16-5-11-19(12-6-16)28-13-21-23-24-22(25(21)3)29-14-20(26)17-7-9-18(27-4)10-8-17/h5-12,15H,13-14H2,1-4H3
InChIKeySNEXFRQZEAQYRI-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.50
Rot. Bonds9

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

1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4027027) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4027027
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(2)16-5-11-19(12-6-16)28-13-21-23-24-22(25(21)3)29-14-20(26)17-7-9-18(27-4)10-8-17/h5-12,15H,13-14H2,1-4H3
InChIKeySNEXFRQZEAQYRI-UHFFFAOYSA-N
XLogP4.50
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645195
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645388
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651372
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
CID 665241
2-{[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 667305
4-Methoxy-benzoic acid N'-[2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1176601
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3168536
2-[5-(4-Bromo-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3169142
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2821712
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 16320965
1-({4-ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-3,3-dimethylbutan-2-one
CID 665195

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4027027) is 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SNEXFRQZEAQYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)16-5-11-19(12-6-16)28-13-21-23-24-22(25(21)3)29-14-20(26)17-7-9-18(27-4)10-8-17/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4027027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).