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

C17H15N3O4S — CID 1314069

IUPAC1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C17H15N3O4S/c1-24-15-5-3-2-4-11(15)16-18-17(20-19-16)25-9-14(23)10-6-7-12(21)13(22)8-10/h2-8,21-22H,9H2,1H3,(H,18,19,20)
InChIKeyCYLSSQVEPVKJTQ-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.87
Rot. Bonds6

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

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1314069) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1314069
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1
InChIInChI=1S/C17H15N3O4S/c1-24-15-5-3-2-4-11(15)16-18-17(20-19-16)25-9-14(23)10-6-7-12(21)13(22)8-10/h2-8,21-22H,9H2,1H3,(H,18,19,20)
InChIKeyCYLSSQVEPVKJTQ-UHFFFAOYSA-N
XLogP2.87
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
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-Phenyl-2-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 15991475
1-(3,4-Dihydroxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1409759
1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 715363
1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715330

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1314069) is 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-c1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CYLSSQVEPVKJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-24-15-5-3-2-4-11(15)16-18-17(20-19-16)25-9-14(23)10-6-7-12(21)13(22)8-10/h2-8,21-22H,9H2,1H3,(H,18,19,20).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 357.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1314069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).