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

C15H17BrN4O2S — CID 9358388

IUPAC4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(Br)cc(/C=N\n2c(C3CC3)n[nH]c2=S)cc1OC
InChIInChI=1S/C15H17BrN4O2S/c1-3-22-13-11(16)6-9(7-12(13)21-2)8-17-20-14(10-4-5-10)18-19-15(20)23/h6-8,10H,3-5H2,1-2H3,(H,19,23)/b17-8-
InChIKeyHQLYQCOIXSYURF-IUXPMGMMSA-N
MW397.30 g/mol
LogP3.87
Rot. Bonds6

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

4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 9358388) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID9358388
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(Br)cc(/C=N\n2c(C3CC3)n[nH]c2=S)cc1OC
InChIInChI=1S/C15H17BrN4O2S/c1-3-22-13-11(16)6-9(7-12(13)21-2)8-17-20-14(10-4-5-10)18-19-15(20)23/h6-8,10H,3-5H2,1-2H3,(H,19,23)/b17-8-
InChIKeyHQLYQCOIXSYURF-IUXPMGMMSA-N
XLogP3.87
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.87
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'}

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Related Compounds

4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358875
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-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 110519451
3-cyclohexyl-4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519455
3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519450
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731296

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 9358388) is 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is CCOc1c(Br)cc(/C=N\n2c(C3CC3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HQLYQCOIXSYURF-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-3-22-13-11(16)6-9(7-12(13)21-2)8-17-20-14(10-4-5-10)18-19-15(20)23/h6-8,10H,3-5H2,1-2H3,(H,19,23)/b17-8-.
What are the key properties of 4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 397.30 g/mol, XLogP of 3.87, 6 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-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).