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

C11H12BrN3OS — CID 741325

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(C)n2)cc1Br
InChIInChI=1S/C11H12BrN3OS/c1-7-13-11(15-14-7)17-6-8-3-4-10(16-2)9(12)5-8/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyGYBAWTQZWMDORM-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.18
Rot. Bonds4

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

3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 741325) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID741325
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(CSc2n[nH]c(C)n2)cc1Br
InChIInChI=1S/C11H12BrN3OS/c1-7-13-11(15-14-7)17-6-8-3-4-10(16-2)9(12)5-8/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyGYBAWTQZWMDORM-UHFFFAOYSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 741325) is 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is COc1ccc(CSc2n[nH]c(C)n2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is GYBAWTQZWMDORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7-13-11(15-14-7)17-6-8-3-4-10(16-2)9(12)5-8/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 314.21 g/mol, XLogP of 3.18, 4 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)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 741325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).