4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol

C16H13ClN4O2S — CID 135552080

IUPAC4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/n2cnnc2SCc2ccccc2Cl)c(O)c1
InChIInChI=1S/C16H13ClN4O2S/c17-14-4-2-1-3-12(14)9-24-16-20-18-10-21(16)19-8-11-5-6-13(22)7-15(11)23/h1-8,10,22-23H,9H2/b19-8+
InChIKeyXKFBVTGLYDFMAZ-UFWORHAWSA-N
MW360.83 g/mol
LogP3.52
Rot. Bonds5

About 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol

4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135552080) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
PubChem CID135552080
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/n2cnnc2SCc2ccccc2Cl)c(O)c1
InChIInChI=1S/C16H13ClN4O2S/c17-14-4-2-1-3-12(14)9-24-16-20-18-10-21(16)19-8-11-5-6-13(22)7-15(11)23/h1-8,10,22-23H,9H2/b19-8+
InChIKeyXKFBVTGLYDFMAZ-UFWORHAWSA-N
XLogP3.52
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 135667245
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
CID 7574946
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine
CID 7574918
(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 20998486
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
CID 135841690
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 7574931
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7574933
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345
(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 20998082
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
4-[(Z)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 136720855
4-[(E)-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135699733

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol (CID 135552080) is 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/n2cnnc2SCc2ccccc2Cl)c(O)c1.
What is the InChIKey of 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is XKFBVTGLYDFMAZ-UFWORHAWSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-14-4-2-1-3-12(14)9-24-16-20-18-10-21(16)19-8-11-5-6-13(22)7-15(11)23/h1-8,10,22-23H,9H2/b19-8+.
What are the key properties of 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 360.83 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135552080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).