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

C9H9BrN4OS — CID 59052418

IUPAC4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N)c(Br)c1
InChIInChI=1S/C9H9BrN4OS/c1-15-5-2-3-6(7(10)4-5)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
InChIKeyMCYVCALRVVFSKL-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.09
Rot. Bonds2

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

4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 59052418) has the molecular formula C9H9BrN4OS and a molecular weight of 301.17 g/mol. Its IUPAC name is 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID59052418
Molecular FormulaC9H9BrN4OS
Molecular Weight301.17 g/mol
Exact Mass299.97
IUPAC Name4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N)c(Br)c1
InChIInChI=1S/C9H9BrN4OS/c1-15-5-2-3-6(7(10)4-5)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
InChIKeyMCYVCALRVVFSKL-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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Related Compounds

4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 102883560
4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 69058666
4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 105063706
4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 3118950
4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115390407
4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 82861054
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 114088267
4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 107519542
5-(2-bromo-4-methoxyphenyl)-4-ethyl-1H-pyrazol-3-amine
CID 91756346
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12877026
4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 14571966

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 59052418) is 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2N)c(Br)c1.
What is the InChIKey of 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MCYVCALRVVFSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4OS/c1-15-5-2-3-6(7(10)4-5)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16).
What are the key properties of 4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-bromo-4-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-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 59052418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).