4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol

C18H18N4O2S — CID 1181346

IUPAC4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=Nn2cnnc2SCc2ccccc2)ccc1O
InChIInChI=1S/C18H18N4O2S/c1-2-24-17-10-15(8-9-16(17)23)11-20-22-13-19-21-18(22)25-12-14-6-4-3-5-7-14/h3-11,13,23H,2,12H2,1H3
InChIKeyJVLWYOLNQZUETR-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.56
Rot. Bonds7

About 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol

4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol (PubChem CID 1181346) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
PubChem CID1181346
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=Nn2cnnc2SCc2ccccc2)ccc1O
InChIInChI=1S/C18H18N4O2S/c1-2-24-17-10-15(8-9-16(17)23)11-20-22-13-19-21-18(22)25-12-14-6-4-3-5-7-14/h3-11,13,23H,2,12H2,1H3
InChIKeyJVLWYOLNQZUETR-UHFFFAOYSA-N
XLogP3.56
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
(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
3-benzylsulfanyl-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135731476
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propoxyphenyl)methanimine
CID 6863738
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine
CID 20998513
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 7574931
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 5343383
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
The IUPAC name of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol (CID 1181346) is 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol is CCOc1cc(C=Nn2cnnc2SCc2ccccc2)ccc1O.
What is the InChIKey of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
The InChIKey is JVLWYOLNQZUETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-24-17-10-15(8-9-16(17)23)11-20-22-13-19-21-18(22)25-12-14-6-4-3-5-7-14/h3-11,13,23H,2,12H2,1H3.
What are the key properties of 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol?
4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol has a molecular weight of 354.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol is sourced from PubChem (CID 1181346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).