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

C13H15BrN4O2S — CID 5350562

IUPAC4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C13H15BrN4O2S/c1-4-12-16-17-13(21)18(12)15-7-8-5-9(14)11(20-3)6-10(8)19-2/h5-7H,4H2,1-3H3,(H,17,21)/b15-7+
InChIKeyOWZRLLMPBDDLLW-VIZOYTHASA-N
MW371.26 g/mol
LogP3.16
Rot. Bonds5

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

4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 5350562) has the molecular formula C13H15BrN4O2S and a molecular weight of 371.26 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID5350562
Molecular FormulaC13H15BrN4O2S
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Name4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C13H15BrN4O2S/c1-4-12-16-17-13(21)18(12)15-7-8-5-9(14)11(20-3)6-10(8)19-2/h5-7H,4H2,1-3H3,(H,17,21)/b15-7+
InChIKeyOWZRLLMPBDDLLW-VIZOYTHASA-N
XLogP3.16
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 ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 5350562) is 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(OC)cc1OC.
What is the InChIKey of 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OWZRLLMPBDDLLW-VIZOYTHASA-N. The full InChI is InChI=1S/C13H15BrN4O2S/c1-4-12-16-17-13(21)18(12)15-7-8-5-9(14)11(20-3)6-10(8)19-2/h5-7H,4H2,1-3H3,(H,17,21)/b15-7+.
What are the key properties of 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 371.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5350562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).