2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone

C25H22ClN3O3S — CID 1163427

IUPAC2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C25H22ClN3O3S/c1-31-23-13-12-19(26)14-21(23)22(30)17-33-25-28-27-24(16-32-20-10-6-3-7-11-20)29(25)15-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3
InChIKeyGIHPNEZBLHMVEK-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.54
Rot. Bonds10

About 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone

2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 1163427) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID1163427
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C25H22ClN3O3S/c1-31-23-13-12-19(26)14-21(23)22(30)17-33-25-28-27-24(16-32-20-10-6-3-7-11-20)29(25)15-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3
InChIKeyGIHPNEZBLHMVEK-UHFFFAOYSA-N
XLogP5.54
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
1-(5-fluoro-2-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138947
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2647965
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 24618559
1-(5-fluoro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618516
2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 17139414
2-[[4-benzyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1172607
1-(5-chloro-2-methoxyphenyl)-3-phenoxypropan-1-one
CID 62790945
1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 864613

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone (CID 1163427) is 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone is COc1ccc(Cl)cc1C(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is GIHPNEZBLHMVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-31-23-13-12-19(26)14-21(23)22(30)17-33-25-28-27-24(16-32-20-10-6-3-7-11-20)29(25)15-18-8-4-2-5-9-18/h2-14H,15-17H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone?
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 479.99 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 1163427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).