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

C22H16ClN3O3S — CID 1413573

IUPAC2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H16ClN3O3S/c23-16-9-6-14(7-10-16)21-24-25-22(26(21)17-4-2-1-3-5-17)30-13-20(29)15-8-11-18(27)19(28)12-15/h1-12,27-28H,13H2
InChIKeyOAZGQPCGRCLPNM-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.97
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 1413573) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID1413573
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H16ClN3O3S/c23-16-9-6-14(7-10-16)21-24-25-22(26(21)17-4-2-1-3-5-17)30-13-20(29)15-8-11-18(27)19(28)12-15/h1-12,27-28H,13H2
InChIKeyOAZGQPCGRCLPNM-UHFFFAOYSA-N
XLogP4.97
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 1413573) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is OAZGQPCGRCLPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c23-16-9-6-14(7-10-16)21-24-25-22(26(21)17-4-2-1-3-5-17)30-13-20(29)15-8-11-18(27)19(28)12-15/h1-12,27-28H,13H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 437.91 g/mol, XLogP of 4.97, 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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 1413573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).