4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine

C13H17BrN4 — CID 113424666

IUPAC4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
SMILESCc1cc(-n2cc(CCCCN)nn2)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-10-8-12(5-6-13(10)14)18-9-11(16-17-18)4-2-3-7-15/h5-6,8-9H,2-4,7,15H2,1H3
InChIKeyTURRJUWDCWMZKV-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.62
Rot. Bonds5

About 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine

4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine (PubChem CID 113424666) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
PubChem CID113424666
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
SMILESCc1cc(-n2cc(CCCCN)nn2)ccc1Br
InChIInChI=1S/C13H17BrN4/c1-10-8-12(5-6-13(10)14)18-9-11(16-17-18)4-2-3-7-15/h5-6,8-9H,2-4,7,15H2,1H3
InChIKeyTURRJUWDCWMZKV-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine (CID 113424666) is 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine is Cc1cc(-n2cc(CCCCN)nn2)ccc1Br.
What is the InChIKey of 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine?
The InChIKey is TURRJUWDCWMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-10-8-12(5-6-13(10)14)18-9-11(16-17-18)4-2-3-7-15/h5-6,8-9H,2-4,7,15H2,1H3.
What are the key properties of 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine?
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine has a molecular weight of 309.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 113424666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).