5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C10H10BrFN4S — CID 84594219

IUPAC5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1c(F)cccc1Br
InChIInChI=1S/C10H10BrFN4S/c1-16-9(13)14-15-10(16)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyDQMPUDHTOUPMGJ-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.59
Rot. Bonds3

About 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 84594219) has the molecular formula C10H10BrFN4S and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID84594219
Molecular FormulaC10H10BrFN4S
Molecular Weight317.19 g/mol
Exact Mass315.98
IUPAC Name5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1c(F)cccc1Br
InChIInChI=1S/C10H10BrFN4S/c1-16-9(13)14-15-10(16)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyDQMPUDHTOUPMGJ-UHFFFAOYSA-N
XLogP2.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 84594219) is 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1c(F)cccc1Br.
What is the InChIKey of 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is DQMPUDHTOUPMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4S/c1-16-9(13)14-15-10(16)17-5-6-7(11)3-2-4-8(6)12/h2-4H,5H2,1H3,(H2,13,14).
What are the key properties of 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 317.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 84594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).