2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone

C18H16ClN3O4S — CID 33161653

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESCn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16ClN3O4S/c1-22-17(9-26-16-5-3-2-4-13(16)19)20-21-18(22)27-10-15(25)12-7-6-11(23)8-14(12)24/h2-8,23-24H,9-10H2,1H3
InChIKeyGCEUQFJLWKAFEQ-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.43
Rot. Bonds7

About 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (PubChem CID 33161653) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
PubChem CID33161653
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESCn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16ClN3O4S/c1-22-17(9-26-16-5-3-2-4-13(16)19)20-21-18(22)27-10-15(25)12-7-6-11(23)8-14(12)24/h2-8,23-24H,9-10H2,1H3
InChIKeyGCEUQFJLWKAFEQ-UHFFFAOYSA-N
XLogP3.43
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone with MolForge

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Related Compounds

2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9404430
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 1305549
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24686484
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 46793376
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55400017
N-(3-chloro-4-fluorophenyl)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19631868
N-benzyl-N-tert-butyl-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30395921
4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one
CID 155564958
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34432259
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7427274
1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
1-(2,4-dihydroxyphenyl)-2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2423173

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (CID 33161653) is 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The InChIKey is GCEUQFJLWKAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-22-17(9-26-16-5-3-2-4-13(16)19)20-21-18(22)27-10-15(25)12-7-6-11(23)8-14(12)24/h2-8,23-24H,9-10H2,1H3.
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone has a molecular weight of 405.86 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 33161653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).