(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C15H19BrN4OS — CID 110521803

IUPAC(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1ccc(/C=N\n2c(CC)nnc2SC)cc1Br
InChIInChI=1S/C15H19BrN4OS/c1-4-8-21-13-7-6-11(9-12(13)16)10-17-20-14(5-2)18-19-15(20)22-3/h6-7,9-10H,4-5,8H2,1-3H3/b17-10-
InChIKeyXOYZZAPQXJTXPH-YVLHZVERSA-N
MW383.32 g/mol
LogP4.00
Rot. Bonds7

About (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521803) has the molecular formula C15H19BrN4OS and a molecular weight of 383.32 g/mol. Its IUPAC name is (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521803
Molecular FormulaC15H19BrN4OS
Molecular Weight383.32 g/mol
Exact Mass382.05
IUPAC Name(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1ccc(/C=N\n2c(CC)nnc2SC)cc1Br
InChIInChI=1S/C15H19BrN4OS/c1-4-8-21-13-7-6-11(9-12(13)16)10-17-20-14(5-2)18-19-15(20)22-3/h6-7,9-10H,4-5,8H2,1-3H3/b17-10-
InChIKeyXOYZZAPQXJTXPH-YVLHZVERSA-N
XLogP4.00
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine with MolForge

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Related Compounds

(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521795
(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521800
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
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-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508643
(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521707
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 110521798
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521580
4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520001
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522002

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521803) is (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCCOc1ccc(/C=N\n2c(CC)nnc2SC)cc1Br.
What is the InChIKey of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is XOYZZAPQXJTXPH-YVLHZVERSA-N. The full InChI is InChI=1S/C15H19BrN4OS/c1-4-8-21-13-7-6-11(9-12(13)16)10-17-20-14(5-2)18-19-15(20)22-3/h6-7,9-10H,4-5,8H2,1-3H3/b17-10-.
What are the key properties of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 383.32 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).