3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C10H10BrN3S — CID 3242350

IUPAC3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccccc1Br
InChIInChI=1S/C10H10BrN3S/c1-14-7-12-13-10(14)15-6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3
InChIKeyJFYVXFHOSIARBQ-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.87
Rot. Bonds3

About 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 3242350) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID3242350
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccccc1Br
InChIInChI=1S/C10H10BrN3S/c1-14-7-12-13-10(14)15-6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3
InChIKeyJFYVXFHOSIARBQ-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 3242350) is 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is JFYVXFHOSIARBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c1-14-7-12-13-10(14)15-6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 284.18 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 3242350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).