(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine

C18H17BrN4OS — CID 40874788

IUPAC(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
SMILESCCOc1ccc(Br)cc1/C=N\n1cnnc1SCc1ccccc1
InChIInChI=1S/C18H17BrN4OS/c1-2-24-17-9-8-16(19)10-15(17)11-21-23-13-20-22-18(23)25-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3/b21-11-
InChIKeyVMWCGVJNBXKRIB-NHDPSOOVSA-N
MW417.33 g/mol
LogP4.61
Rot. Bonds7

About (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine

(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine (PubChem CID 40874788) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
PubChem CID40874788
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
SMILESCCOc1ccc(Br)cc1/C=N\n1cnnc1SCc1ccccc1
InChIInChI=1S/C18H17BrN4OS/c1-2-24-17-9-8-16(19)10-15(17)11-21-23-13-20-22-18(23)25-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3/b21-11-
InChIKeyVMWCGVJNBXKRIB-NHDPSOOVSA-N
XLogP4.61
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 22693938
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892086
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 1181348
4-[(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenol
CID 1181346
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
4-bromo-2-[(Z)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136847270
4-bromo-2-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 1181357
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
CID 135841690
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-2-propoxyphenyl)methanimine
CID 7710575

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine?
The IUPAC name of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine (CID 40874788) is (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine is CCOc1ccc(Br)cc1/C=N\n1cnnc1SCc1ccccc1.
What is the InChIKey of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine?
The InChIKey is VMWCGVJNBXKRIB-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-2-24-17-9-8-16(19)10-15(17)11-21-23-13-20-22-18(23)25-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3/b21-11-.
What are the key properties of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine?
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine has a molecular weight of 417.33 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine is sourced from PubChem (CID 40874788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).