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

C11H12BrFN4S — CID 63313151

IUPAC[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN4S/c1-17-10(5-14)15-16-11(17)18-6-7-2-3-9(13)8(12)4-7/h2-4H,5-6,14H2,1H3
InChIKeyZTUVBCZWZXSZET-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.47
Rot. Bonds4

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

[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313151) has the molecular formula C11H12BrFN4S and a molecular weight of 331.21 g/mol. Its IUPAC name is [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313151
Molecular FormulaC11H12BrFN4S
Molecular Weight331.21 g/mol
Exact Mass330.00
IUPAC Name[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN4S/c1-17-10(5-14)15-16-11(17)18-6-7-2-3-9(13)8(12)4-7/h2-4H,5-6,14H2,1H3
InChIKeyZTUVBCZWZXSZET-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63313151) is [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCc1ccc(F)c(Br)c1.
What is the InChIKey of [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ZTUVBCZWZXSZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4S/c1-17-10(5-14)15-16-11(17)18-6-7-2-3-9(13)8(12)4-7/h2-4H,5-6,14H2,1H3.
What are the key properties of [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 331.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).