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

C18H16ClN3O3S — CID 1398070

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3S/c1-2-22-17(11-3-6-13(19)7-4-11)20-21-18(22)26-10-16(25)12-5-8-14(23)15(24)9-12/h3-9,23-24H,2,10H2,1H3
InChIKeyAVLBVROSKDFCEM-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.00
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 1398070) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID1398070
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3S/c1-2-22-17(11-3-6-13(19)7-4-11)20-21-18(22)26-10-16(25)12-5-8-14(23)15(24)9-12/h3-9,23-24H,2,10H2,1H3
InChIKeyAVLBVROSKDFCEM-UHFFFAOYSA-N
XLogP4.00
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 665093
1-(3,4-Dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1394536
1-(3,4-Dihydroxyphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3878415
1-(3,4-Dihydroxy-phenyl)-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654283
2-[4-(4-chlorophenyl)-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 1383304
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 838842
1-(3,4-Dihydroxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 665183
1-(3,4-Dihydroxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1399636
1-(3,4-Dihydroxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1400246
4-({[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}methyl)benzoic acid
CID 1261069
1-(3,4-Dihydroxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1409759
2-[5-(4-Hydroxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
CID 865794

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 1398070) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is AVLBVROSKDFCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-2-22-17(11-3-6-13(19)7-4-11)20-21-18(22)26-10-16(25)12-5-8-14(23)15(24)9-12/h3-9,23-24H,2,10H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 389.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 1398070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).