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

C20H19N3O4S — CID 665093

IUPAC1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIInChI=1S/C20H19N3O4S/c1-3-10-23-19(14-6-4-5-7-18(14)27-2)21-22-20(23)28-12-17(26)13-8-9-15(24)16(25)11-13/h3-9,11,24-25H,1,10,12H2,2H3
InChIKeyHDLQKEKTQTTWGA-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.53
Rot. Bonds8

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

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 665093) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID665093
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIInChI=1S/C20H19N3O4S/c1-3-10-23-19(14-6-4-5-7-18(14)27-2)21-22-20(23)28-12-17(26)13-8-9-15(24)16(25)11-13/h3-9,11,24-25H,1,10,12H2,2H3
InChIKeyHDLQKEKTQTTWGA-UHFFFAOYSA-N
XLogP3.53
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1314069
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
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 838842
2-[4-Butyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 649065
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(2-methoxy-ethyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 652742
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
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 2927029
1-(3,4-Dihydroxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1409759

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 665093) is 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HDLQKEKTQTTWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-10-23-19(14-6-4-5-7-18(14)27-2)21-22-20(23)28-12-17(26)13-8-9-15(24)16(25)11-13/h3-9,11,24-25H,1,10,12H2,2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 397.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 665093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).