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

C18H17ClN4O2S — CID 135571875

IUPAC2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H17ClN4O2S/c1-2-25-16-5-3-4-14(17(16)24)10-21-23-12-20-22-18(23)26-11-13-6-8-15(19)9-7-13/h3-10,12,24H,2,11H2,1H3/b21-10+
InChIKeyAJBFNPUBPLAKOJ-UFFVCSGVSA-N
MW388.88 g/mol
LogP4.21
Rot. Bonds7

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

2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol (PubChem CID 135571875) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
PubChem CID135571875
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H17ClN4O2S/c1-2-25-16-5-3-4-14(17(16)24)10-21-23-12-20-22-18(23)26-11-13-6-8-15(19)9-7-13/h3-10,12,24H,2,11H2,1H3/b21-10+
InChIKeyAJBFNPUBPLAKOJ-UFFVCSGVSA-N
XLogP4.21
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345
(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892118
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
CID 6892113
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-6-nitrophenol
CID 135667254
(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-methoxy-4-nitrophenol
CID 135667250
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 40874788
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 22693938
2-ethoxy-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135771183
1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
CID 136732639
1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
CID 135773813

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol (CID 135571875) is 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol is CCOc1cccc(/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-ethoxyphenol?
The InChIKey is AJBFNPUBPLAKOJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-2-25-16-5-3-4-14(17(16)24)10-21-23-12-20-22-18(23)26-11-13-6-8-15(19)9-7-13/h3-10,12,24H,2,11H2,1H3/b21-10+.
What are the key properties of 2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol?
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol has a molecular weight of 388.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethoxyphenol is sourced from PubChem (CID 135571875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).