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

C18H16ClN5O4S — CID 135667254

IUPAC4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol
SMILESCCOc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H16ClN5O4S/c1-2-28-16-8-13(7-15(17(16)25)24(26)27)9-21-23-11-20-22-18(23)29-10-12-3-5-14(19)6-4-12/h3-9,11,25H,2,10H2,1H3/b21-9+
InChIKeyNMLBTVJGVLKVIT-ZVBGSRNCSA-N
MW433.88 g/mol
LogP4.12
Rot. Bonds8

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

4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol (PubChem CID 135667254) has the molecular formula C18H16ClN5O4S and a molecular weight of 433.88 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol
PubChem CID135667254
Molecular FormulaC18H16ClN5O4S
Molecular Weight433.88 g/mol
Exact Mass433.06
IUPAC Name4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol
SMILESCCOc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H16ClN5O4S/c1-2-28-16-8-13(7-15(17(16)25)24(26)27)9-21-23-11-20-22-18(23)29-10-12-3-5-14(19)6-4-12/h3-9,11,25H,2,10H2,1H3/b21-9+
InChIKeyNMLBTVJGVLKVIT-ZVBGSRNCSA-N
XLogP4.12
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine
CID 20998513
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
CID 135571875
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 135667250
4-[(E)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-nitrophenol
CID 135667341
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
CID 1181346
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2-methylpropoxy)phenyl]methanimine
CID 43024405
4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxy-6-nitrophenol
CID 135685288
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7728706

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol?
The IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol (CID 135667254) is 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol.
What is the SMILES notation for 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol?
The canonical SMILES for 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol is CCOc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol?
The InChIKey is NMLBTVJGVLKVIT-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H16ClN5O4S/c1-2-28-16-8-13(7-15(17(16)25)24(26)27)9-21-23-11-20-22-18(23)29-10-12-3-5-14(19)6-4-12/h3-9,11,25H,2,10H2,1H3/b21-9+.
What are the key properties of 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol?
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol has a molecular weight of 433.88 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol is sourced from PubChem (CID 135667254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).