2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol

C17H14ClN5O4S — CID 135667250

IUPAC2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H14ClN5O4S/c1-27-15-7-14(23(25)26)6-12(16(15)24)8-20-22-10-19-21-17(22)28-9-11-2-4-13(18)5-3-11/h2-8,10,24H,9H2,1H3/b20-8+
InChIKeyYMBBDVYFRKCGCB-DNTJNYDQSA-N
MW419.85 g/mol
LogP3.73
Rot. Bonds7

About 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol

2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol (PubChem CID 135667250) has the molecular formula C17H14ClN5O4S and a molecular weight of 419.85 g/mol. Its IUPAC name is 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol
PubChem CID135667250
Molecular FormulaC17H14ClN5O4S
Molecular Weight419.85 g/mol
Exact Mass419.05
IUPAC Name2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H14ClN5O4S/c1-27-15-7-14(23(25)26)6-12(16(15)24)8-20-22-10-19-21-17(22)28-9-11-2-4-13(18)5-3-11/h2-8,10,24H,9H2,1H3/b20-8+
InChIKeyYMBBDVYFRKCGCB-DNTJNYDQSA-N
XLogP3.73
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol
CID 135667254
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
CID 135571875
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2-methylpropoxy)phenyl]methanimine
CID 43024405
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7728706
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892118
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate
CID 7710847
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
CID 6892113
4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
CID 135667341
N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 1181348
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol?
The IUPAC name of 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol (CID 135667250) is 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol?
The canonical SMILES for 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)c1O.
What is the InChIKey of 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol?
The InChIKey is YMBBDVYFRKCGCB-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14ClN5O4S/c1-27-15-7-14(23(25)26)6-12(16(15)24)8-20-22-10-19-21-17(22)28-9-11-2-4-13(18)5-3-11/h2-8,10,24H,9H2,1H3/b20-8+.
What are the key properties of 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol?
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol has a molecular weight of 419.85 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol is sourced from PubChem (CID 135667250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).