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

C19H20N4OS — CID 7710719

IUPAC(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
SMILESCCOc1ccccc1/C=N\n1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-3-24-18-12-8-7-11-17(18)13-20-23-15(2)21-22-19(23)25-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b20-13-
InChIKeyDTUPBPPJNOUGNS-MOSHPQCFSA-N
MW352.46 g/mol
LogP4.16
Rot. Bonds7

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

(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine (PubChem CID 7710719) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
PubChem CID7710719
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
SMILESCCOc1ccccc1/C=N\n1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-3-24-18-12-8-7-11-17(18)13-20-23-15(2)21-22-19(23)25-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b20-13-
InChIKeyDTUPBPPJNOUGNS-MOSHPQCFSA-N
XLogP4.16
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.16
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-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 6892400
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 110521521
4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 78529981
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
CID 7710659
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 135601538
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 22693938
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 40874788
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
N-(4-benzylpiperazin-1-yl)-1-(2-ethoxyphenyl)methanimine chloride
CID 53351898
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 6892370

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine?
The IUPAC name of (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine (CID 7710719) is (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine is CCOc1ccccc1/C=N\n1c(C)nnc1SCc1ccccc1.
What is the InChIKey of (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine?
The InChIKey is DTUPBPPJNOUGNS-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-3-24-18-12-8-7-11-17(18)13-20-23-15(2)21-22-19(23)25-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b20-13-.
What are the key properties of (Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine?
(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine has a molecular weight of 352.46 g/mol, XLogP of 4.16, 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-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine is sourced from PubChem (CID 7710719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).