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

C20H15ClN4OS — CID 135773813

IUPAC1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/n1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4OS/c21-16-8-5-14(6-9-16)12-27-20-24-22-13-25(20)23-11-18-17-4-2-1-3-15(17)7-10-19(18)26/h1-11,13,26H,12H2/b23-11+
InChIKeyGAFCYYUDLJYQAX-FOKLQQMPSA-N
MW394.89 g/mol
LogP4.96
Rot. Bonds5

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

1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol (PubChem CID 135773813) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
PubChem CID135773813
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1/C=N/n1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN4OS/c21-16-8-5-14(6-9-16)12-27-20-24-22-13-25(20)23-11-18-17-4-2-1-3-15(17)7-10-19(18)26/h1-11,13,26H,12H2/b23-11+
InChIKeyGAFCYYUDLJYQAX-FOKLQQMPSA-N
XLogP4.96
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol (CID 135773813) is 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1/C=N/n1cnnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
The InChIKey is GAFCYYUDLJYQAX-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15ClN4OS/c21-16-8-5-14(6-9-16)12-27-20-24-22-13-25(20)23-11-18-17-4-2-1-3-15(17)7-10-19(18)26/h1-11,13,26H,12H2/b23-11+.
What are the key properties of 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol has a molecular weight of 394.89 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135773813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).