(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C16H20Cl2N4OS — CID 110521823

IUPAC(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1cc(Cl)c(OCC(C)C)c(Cl)c1
InChIInChI=1S/C16H20Cl2N4OS/c1-5-14-20-21-16(24-4)22(14)19-8-11-6-12(17)15(13(18)7-11)23-9-10(2)3/h6-8,10H,5,9H2,1-4H3/b19-8-
InChIKeyHMBMKGGZBFQKHF-UWVJOHFNSA-N
MW387.34 g/mol
LogP4.79
Rot. Bonds7

About (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521823) has the molecular formula C16H20Cl2N4OS and a molecular weight of 387.34 g/mol. Its IUPAC name is (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521823
Molecular FormulaC16H20Cl2N4OS
Molecular Weight387.34 g/mol
Exact Mass386.07
IUPAC Name(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1cc(Cl)c(OCC(C)C)c(Cl)c1
InChIInChI=1S/C16H20Cl2N4OS/c1-5-14-20-21-16(24-4)22(14)19-8-11-6-12(17)15(13(18)7-11)23-9-10(2)3/h6-8,10H,5,9H2,1-4H3/b19-8-
InChIKeyHMBMKGGZBFQKHF-UWVJOHFNSA-N
XLogP4.79
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 54.79
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

(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521800
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-propan-2-yloxyphenyl)methanimine
CID 110521758
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521795
(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521575
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
CID 136874173
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 110521798
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862
2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136874255
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519996
4-[(Z)-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-chloro-6-ethoxyphenol
CID 136874228

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521823) is (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCc1nnc(SC)n1/N=C\c1cc(Cl)c(OCC(C)C)c(Cl)c1.
What is the InChIKey of (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is HMBMKGGZBFQKHF-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H20Cl2N4OS/c1-5-14-20-21-16(24-4)22(14)19-8-11-6-12(17)15(13(18)7-11)23-9-10(2)3/h6-8,10H,5,9H2,1-4H3/b19-8-.
What are the key properties of (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 387.34 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).