4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C9H9BrN4OS — CID 69058666

IUPAC4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Br)ccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H9BrN4OS/c1-15-7-4-5(10)2-3-6(7)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
InChIKeyYFGFEXJUVYRUOK-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.09
Rot. Bonds2

About 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 69058666) has the molecular formula C9H9BrN4OS and a molecular weight of 301.17 g/mol. Its IUPAC name is 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID69058666
Molecular FormulaC9H9BrN4OS
Molecular Weight301.17 g/mol
Exact Mass299.97
IUPAC Name4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Br)ccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C9H9BrN4OS/c1-15-7-4-5(10)2-3-6(7)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
InChIKeyYFGFEXJUVYRUOK-UHFFFAOYSA-N
XLogP2.09
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 69058666) is 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(Br)ccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YFGFEXJUVYRUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4OS/c1-15-7-4-5(10)2-3-6(7)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16).
What are the key properties of 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.17 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 69058666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).