(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine

C18H16Cl2N4OS — CID 7710659

IUPAC(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
SMILESCOc1ccccc1/C=N\n1c(C)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4OS/c1-12-22-23-18(26-11-14-7-8-15(19)9-16(14)20)24(12)21-10-13-5-3-4-6-17(13)25-2/h3-10H,11H2,1-2H3/b21-10-
InChIKeyFKHFMXNVATUEGN-FBHDLOMBSA-N
MW407.33 g/mol
LogP5.08
Rot. Bonds6

About (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine

(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine (PubChem CID 7710659) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
PubChem CID7710659
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
SMILESCOc1ccccc1/C=N\n1c(C)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4OS/c1-12-22-23-18(26-11-14-7-8-15(19)9-16(14)20)24(12)21-10-13-5-3-4-6-17(13)25-2/h3-10H,11H2,1-2H3/b21-10-
InChIKeyFKHFMXNVATUEGN-FBHDLOMBSA-N
XLogP5.08
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 55.08
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

2-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 20998589
(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 7710652
(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998592
(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
(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998561
4-[(E)-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 135667318
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 4819025
(Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(2-ethoxyphenyl)methanimine
CID 7710719
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385
(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 20998082
(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 20998486
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine?
The IUPAC name of (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine (CID 7710659) is (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine is COc1ccccc1/C=N\n1c(C)nnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine?
The InChIKey is FKHFMXNVATUEGN-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-12-22-23-18(26-11-14-7-8-15(19)9-16(14)20)24(12)21-10-13-5-3-4-6-17(13)25-2/h3-10H,11H2,1-2H3/b21-10-.
What are the key properties of (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine?
(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine has a molecular weight of 407.33 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine is sourced from PubChem (CID 7710659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).