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

C11H12BrN3OS — CID 838913

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2C)cc1Br
InChIInChI=1S/C11H12BrN3OS/c1-15-10(13-14-11(15)17)6-7-3-4-9(16-2)8(12)5-7/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyJFEBTANALIHFDD-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.84
Rot. Bonds3

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

3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 838913) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID838913
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2C)cc1Br
InChIInChI=1S/C11H12BrN3OS/c1-15-10(13-14-11(15)17)6-7-3-4-9(16-2)8(12)5-7/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyJFEBTANALIHFDD-UHFFFAOYSA-N
XLogP2.84
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.84
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 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 838913) is 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2C)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JFEBTANALIHFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-15-10(13-14-11(15)17)6-7-3-4-9(16-2)8(12)5-7/h3-5H,6H2,1-2H3,(H,14,17).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 314.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 838913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).