(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

C17H12Cl3FN4S — CID 20998592

IUPAC(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C17H12Cl3FN4S/c1-10-23-24-17(26-9-11-5-6-12(18)7-15(11)20)25(10)22-8-13-14(19)3-2-4-16(13)21/h2-8H,9H2,1H3/b22-8+
InChIKeyZCKZTFSVAHORBD-GZIVZEMBSA-N
MW429.74 g/mol
LogP5.86
Rot. Bonds5

About (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 20998592) has the molecular formula C17H12Cl3FN4S and a molecular weight of 429.74 g/mol. Its IUPAC name is (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
PubChem CID20998592
Molecular FormulaC17H12Cl3FN4S
Molecular Weight429.74 g/mol
Exact Mass427.98
IUPAC Name(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C17H12Cl3FN4S/c1-10-23-24-17(26-9-11-5-6-12(18)7-15(11)20)25(10)22-8-13-14(19)3-2-4-16(13)21/h2-8H,9H2,1H3/b22-8+
InChIKeyZCKZTFSVAHORBD-GZIVZEMBSA-N
XLogP5.86
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.74
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 7710652
(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
CID 7710659
2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 20998589
(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998561
(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998579
4-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 135667318
1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 45115168
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
CID 6892470
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (CID 20998592) is (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is Cc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is ZCKZTFSVAHORBD-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H12Cl3FN4S/c1-10-23-24-17(26-9-11-5-6-12(18)7-15(11)20)25(10)22-8-13-14(19)3-2-4-16(13)21/h2-8H,9H2,1H3/b22-8+.
What are the key properties of (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 429.74 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 20998592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).