2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C16H12ClN3O3S — CID 142699723

IUPAC2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(c1ccc(O)c(O)c1)C(Sc1ncn[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O3S/c17-11-3-1-2-10(6-11)15(24-16-18-8-19-20-16)14(23)9-4-5-12(21)13(22)7-9/h1-8,15,21-22H,(H,18,19,20)
InChIKeyAUGMJJCTUPSNPU-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.59
Rot. Bonds5

About 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 142699723) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID142699723
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(c1ccc(O)c(O)c1)C(Sc1ncn[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O3S/c17-11-3-1-2-10(6-11)15(24-16-18-8-19-20-16)14(23)9-4-5-12(21)13(22)7-9/h1-8,15,21-22H,(H,18,19,20)
InChIKeyAUGMJJCTUPSNPU-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 142699723) is 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(c1ccc(O)c(O)c1)C(Sc1ncn[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is AUGMJJCTUPSNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-11-3-1-2-10(6-11)15(24-16-18-8-19-20-16)14(23)9-4-5-12(21)13(22)7-9/h1-8,15,21-22H,(H,18,19,20).
What are the key properties of 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 361.81 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 142699723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).