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

C10H10BrN3OS — CID 82861054

IUPAC4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-n2c(C)n[nH]c2=S)ccc1Br
InChIInChI=1S/C10H10BrN3OS/c1-6-12-13-10(16)14(6)7-3-4-8(11)9(5-7)15-2/h3-5H,1-2H3,(H,13,16)
InChIKeyPKMYYOHPUOSOJV-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.01
Rot. Bonds2

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

4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82861054) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82861054
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-n2c(C)n[nH]c2=S)ccc1Br
InChIInChI=1S/C10H10BrN3OS/c1-6-12-13-10(16)14(6)7-3-4-8(11)9(5-7)15-2/h3-5H,1-2H3,(H,13,16)
InChIKeyPKMYYOHPUOSOJV-UHFFFAOYSA-N
XLogP3.01
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 82861054) is 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(-n2c(C)n[nH]c2=S)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PKMYYOHPUOSOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-6-12-13-10(16)14(6)7-3-4-8(11)9(5-7)15-2/h3-5H,1-2H3,(H,13,16).
What are the key properties of 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 300.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82861054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).