4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C13H15BrN4O2S — CID 9358875

IUPAC4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(Br)cc(/C=N\n2c(C)n[nH]c2=S)cc1OC
InChIInChI=1S/C13H15BrN4O2S/c1-4-20-12-10(14)5-9(6-11(12)19-3)7-15-18-8(2)16-17-13(18)21/h5-7H,4H2,1-3H3,(H,17,21)/b15-7-
InChIKeyJDENUMDJESVSKM-CHHVJCJISA-N
MW371.26 g/mol
LogP3.30
Rot. Bonds5

About 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 9358875) has the molecular formula C13H15BrN4O2S and a molecular weight of 371.26 g/mol. Its IUPAC name is 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID9358875
Molecular FormulaC13H15BrN4O2S
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Name4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(Br)cc(/C=N\n2c(C)n[nH]c2=S)cc1OC
InChIInChI=1S/C13H15BrN4O2S/c1-4-20-12-10(14)5-9(6-11(12)19-3)7-15-18-8(2)16-17-13(18)21/h5-7H,4H2,1-3H3,(H,17,21)/b15-7-
InChIKeyJDENUMDJESVSKM-CHHVJCJISA-N
XLogP3.30
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358388
4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617953
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519351
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 883335
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
6-amino-1-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024562
2-[2-bromo-6-ethoxy-4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenoxy]-N,N-dimethylacetamide
CID 4587259
4-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110341353

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 9358875) is 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is CCOc1c(Br)cc(/C=N\n2c(C)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JDENUMDJESVSKM-CHHVJCJISA-N. The full InChI is InChI=1S/C13H15BrN4O2S/c1-4-20-12-10(14)5-9(6-11(12)19-3)7-15-18-8(2)16-17-13(18)21/h5-7H,4H2,1-3H3,(H,17,21)/b15-7-.
What are the key properties of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 371.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).