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

C13H15BrN4OS — CID 110340956

IUPAC4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Br)cc1/C=N/n1c(CC)n[nH]c1=S
InChIInChI=1S/C13H15BrN4OS/c1-3-12-16-17-13(20)18(12)15-8-9-7-10(14)5-6-11(9)19-4-2/h5-8H,3-4H2,1-2H3,(H,17,20)/b15-8+
InChIKeyVJXOOGWLEFHUNJ-OVCLIPMQSA-N
MW355.26 g/mol
LogP3.55
Rot. Bonds5

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

4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 110340956) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID110340956
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Br)cc1/C=N/n1c(CC)n[nH]c1=S
InChIInChI=1S/C13H15BrN4OS/c1-3-12-16-17-13(20)18(12)15-8-9-7-10(14)5-6-11(9)19-4-2/h5-8H,3-4H2,1-2H3,(H,17,20)/b15-8+
InChIKeyVJXOOGWLEFHUNJ-OVCLIPMQSA-N
XLogP3.55
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 40816797
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 135667210
4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520945
3-ethyl-4-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316401
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
4-[(Z)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136920950
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 110340956) is 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1ccc(Br)cc1/C=N/n1c(CC)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VJXOOGWLEFHUNJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-3-12-16-17-13(20)18(12)15-8-9-7-10(14)5-6-11(9)19-4-2/h5-8H,3-4H2,1-2H3,(H,17,20)/b15-8+.
What are the key properties of 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 355.26 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110340956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).