2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine

C9H9BrN4S — CID 15578956

IUPAC2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H9BrN4S/c1-15-9-12-8(11)14(13-9)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyWNBYQHHUYKWDNA-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.33
Rot. Bonds2

About 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine

2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine (PubChem CID 15578956) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
PubChem CID15578956
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H9BrN4S/c1-15-9-12-8(11)14(13-9)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyWNBYQHHUYKWDNA-UHFFFAOYSA-N
XLogP2.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine (CID 15578956) is 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine is CSc1nc(N)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The InChIKey is WNBYQHHUYKWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c1-15-9-12-8(11)14(13-9)7-4-2-6(10)3-5-7/h2-5H,1H3,(H2,11,12,13).
What are the key properties of 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine has a molecular weight of 285.17 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 15578956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).