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

C20H15ClN4OS — CID 136732639

IUPAC1-[(Z)-[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-KSEXSDGBSA-N
MW394.89 g/mol
LogP4.96
Rot. Bonds5

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

1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol (PubChem CID 136732639) has the molecular formula C20H15ClN4OS and a molecular weight of 394.89 g/mol. Its IUPAC name is 1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
PubChem CID136732639
Molecular FormulaC20H15ClN4OS
Molecular Weight394.89 g/mol
Exact Mass394.07
IUPAC Name1-[(Z)-[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-KSEXSDGBSA-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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Related Compounds

1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
CID 135773813
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
CID 6892113
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
CID 135571875
(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892118
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
CID 135771174
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 20998661
1-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]naphthalen-2-ol
CID 135519235
1-[(E)-(4-chlorophenyl)sulfanyliminomethyl]naphthalen-2-ol
CID 135747261
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
CID 135841690

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol (CID 136732639) is 1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(Z)-[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-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
The InChIKey is GAFCYYUDLJYQAX-KSEXSDGBSA-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-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol?
1-[(Z)-[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-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 136732639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).