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

C16H12ClN3O3S — CID 1251069

IUPAC2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H12ClN3O3S/c17-11-4-2-1-3-10(11)15-18-16(20-19-15)24-8-14(23)9-5-6-12(21)13(22)7-9/h1-7,21-22H,8H2,(H,18,19,20)
InChIKeyWJSDXVCIEJFLPM-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.51
Rot. Bonds5

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

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 1251069) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID1251069
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H12ClN3O3S/c17-11-4-2-1-3-10(11)15-18-16(20-19-15)24-8-14(23)9-5-6-12(21)13(22)7-9/h1-7,21-22H,8H2,(H,18,19,20)
InChIKeyWJSDXVCIEJFLPM-UHFFFAOYSA-N
XLogP3.51
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-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
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
1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715330
2-[[5-(3-Chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone
CID 1398345
2-[[5-(4-Chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 1398070
1-(3,4-Dihydroxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1400150
2-[[5-(4-Chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 1400269

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 1251069) is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is WJSDXVCIEJFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-11-4-2-1-3-10(11)15-18-16(20-19-15)24-8-14(23)9-5-6-12(21)13(22)7-9/h1-7,21-22H,8H2,(H,18,19,20).
What are the key properties of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 361.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 1251069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).