4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C15H19BrN4O2S — CID 110519235

IUPAC4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CC)n[nH]c2=S)cc(Br)c1OCC
InChIInChI=1S/C15H19BrN4O2S/c1-4-13-18-19-15(23)20(13)17-9-10-7-11(16)14(22-6-3)12(8-10)21-5-2/h7-9H,4-6H2,1-3H3,(H,19,23)/b17-9-
InChIKeyVWGCRIGMMJQINW-MFOYZWKCSA-N
MW399.31 g/mol
LogP3.95
Rot. Bonds7

About 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 110519235) has the molecular formula C15H19BrN4O2S and a molecular weight of 399.31 g/mol. Its IUPAC name is 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID110519235
Molecular FormulaC15H19BrN4O2S
Molecular Weight399.31 g/mol
Exact Mass398.04
IUPAC Name4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CC)n[nH]c2=S)cc(Br)c1OCC
InChIInChI=1S/C15H19BrN4O2S/c1-4-13-18-19-15(23)20(13)17-9-10-7-11(16)14(22-6-3)12(8-10)21-5-2/h7-9H,4-6H2,1-3H3,(H,19,23)/b17-9-
InChIKeyVWGCRIGMMJQINW-MFOYZWKCSA-N
XLogP3.95
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.95
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-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358875
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358388
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110340956
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-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617953
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521795

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 110519235) is 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(CC)n[nH]c2=S)cc(Br)c1OCC.
What is the InChIKey of 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VWGCRIGMMJQINW-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H19BrN4O2S/c1-4-13-18-19-15(23)20(13)17-9-10-7-11(16)14(22-6-3)12(8-10)21-5-2/h7-9H,4-6H2,1-3H3,(H,19,23)/b17-9-.
What are the key properties of 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 399.31 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).