4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol

C17H16N4OS — CID 732951

IUPAC4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1ccc(CSc2nncn2N=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C17H16N4OS/c1-13-2-4-15(5-3-13)11-23-17-20-18-12-21(17)19-10-14-6-8-16(22)9-7-14/h2-10,12,22H,11H2,1H3
InChIKeyOOSVFGYSINBUDA-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.47
Rot. Bonds5

About 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol

4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 732951) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
PubChem CID732951
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCc1ccc(CSc2nncn2N=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C17H16N4OS/c1-13-2-4-15(5-3-13)11-23-17-20-18-12-21(17)19-10-14-6-8-16(22)9-7-14/h2-10,12,22H,11H2,1H3
InChIKeyOOSVFGYSINBUDA-UHFFFAOYSA-N
XLogP3.47
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?
The IUPAC name of 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 732951) is 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol.
What is the SMILES notation for 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?
The canonical SMILES for 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol is Cc1ccc(CSc2nncn2N=Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?
The InChIKey is OOSVFGYSINBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-13-2-4-15(5-3-13)11-23-17-20-18-12-21(17)19-10-14-6-8-16(22)9-7-14/h2-10,12,22H,11H2,1H3.
What are the key properties of 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol?
4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 324.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 732951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).