4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol

C23H20ClN3O2S — CID 68927266

IUPAC4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol
SMILESCc1ccc(-c2nnc(SCCc3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-15-2-5-17(6-3-15)22-25-26-23(27(22)19-9-7-18(24)8-10-19)30-13-12-16-4-11-20(28)21(29)14-16/h2-11,14,28-29H,12-13H2,1H3
InChIKeyFQGJIBXMJUZIBJ-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.64
Rot. Bonds6

About 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol

4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol (PubChem CID 68927266) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol
PubChem CID68927266
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol
SMILESCc1ccc(-c2nnc(SCCc3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-15-2-5-17(6-3-15)22-25-26-23(27(22)19-9-7-18(24)8-10-19)30-13-12-16-4-11-20(28)21(29)14-16/h2-11,14,28-29H,12-13H2,1H3
InChIKeyFQGJIBXMJUZIBJ-UHFFFAOYSA-N
XLogP5.64
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol with MolForge

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Related Compounds

3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
4-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 2556872
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-(4-tert-butylphenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4663466
4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 3314275
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135642108
1-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3949906

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol (CID 68927266) is 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol is Cc1ccc(-c2nnc(SCCc3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol?
The InChIKey is FQGJIBXMJUZIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-15-2-5-17(6-3-15)22-25-26-23(27(22)19-9-7-18(24)8-10-19)30-13-12-16-4-11-20(28)21(29)14-16/h2-11,14,28-29H,12-13H2,1H3.
What are the key properties of 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol?
4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol has a molecular weight of 437.95 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 68927266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).