(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine

C17H14Cl2N4OS — CID 6894640

IUPAC(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1c(Cl)cc(Cl)cc1/C=N/n1c(SC)nnc1-c1ccccc1
InChIInChI=1S/C17H14Cl2N4OS/c1-24-15-12(8-13(18)9-14(15)19)10-20-23-16(21-22-17(23)25-2)11-6-4-3-5-7-11/h3-10H,1-2H3/b20-10+
InChIKeyAIPPCIAVPIZYSL-KEBDBYFISA-N
MW393.30 g/mol
LogP4.86
Rot. Bonds5

About (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine

(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 6894640) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID6894640
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC Name(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1c(Cl)cc(Cl)cc1/C=N/n1c(SC)nnc1-c1ccccc1
InChIInChI=1S/C17H14Cl2N4OS/c1-24-15-12(8-13(18)9-14(15)19)10-20-23-16(21-22-17(23)25-2)11-6-4-3-5-7-11/h3-10H,1-2H3/b20-10+
InChIKeyAIPPCIAVPIZYSL-KEBDBYFISA-N
XLogP4.86
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.86
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

5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 1298962
1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 45115168
(Z)-1-(3,5-dichloro-2,4-dimethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522034
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997
(E)-N-(3,5-diphenyl-1,2,4-triazol-4-yl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 11647302
(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521624
(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521575
1-(3,5-dichloro-2-methoxyphenyl)-N-(2-methylphenyl)methanimine
CID 4779316
N-(2-chlorophenyl)-1-(3,5-dichloro-2-methoxyphenyl)methanimine
CID 4779300
(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521657
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058327

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (CID 6894640) is (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is COc1c(Cl)cc(Cl)cc1/C=N/n1c(SC)nnc1-c1ccccc1.
What is the InChIKey of (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is AIPPCIAVPIZYSL-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-24-15-12(8-13(18)9-14(15)19)10-20-23-16(21-22-17(23)25-2)11-6-4-3-5-7-11/h3-10H,1-2H3/b20-10+.
What are the key properties of (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 393.30 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6894640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).