1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C17H15ClN4OS — CID 3598940

IUPAC1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(SCCOc2ccccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C17H15ClN4OS/c18-15-5-7-16(8-6-15)24-10-9-23-17-4-2-1-3-14(17)11-21-22-12-19-20-13-22/h1-8,11-13H,9-10H2
InChIKeyMDOZEEWWLHMNDK-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.98
Rot. Bonds7

About 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 3598940) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID3598940
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(SCCOc2ccccc2C=Nn2cnnc2)cc1
InChIInChI=1S/C17H15ClN4OS/c18-15-5-7-16(8-6-15)24-10-9-23-17-4-2-1-3-14(17)11-21-22-12-19-20-13-22/h1-8,11-13H,9-10H2
InChIKeyMDOZEEWWLHMNDK-UHFFFAOYSA-N
XLogP3.98
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3254716
(Z)-1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7728533
1-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2226105
(E)-1-[2-(2-methylpropoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124605391
2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
CID 4109780
(Z)-1-[2-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 112537955
1-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2274500
(Z)-1-(5-chloro-2-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6090043
(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892118
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
CID 43213624
1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2270840

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 3598940) is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Clc1ccc(SCCOc2ccccc2C=Nn2cnnc2)cc1.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is MDOZEEWWLHMNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c18-15-5-7-16(8-6-15)24-10-9-23-17-4-2-1-3-14(17)11-21-22-12-19-20-13-22/h1-8,11-13H,9-10H2.
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 358.85 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 3598940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).