[2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine

C9H9BrN4 — CID 84707825

IUPAC[2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine
SMILESNCc1c(Br)cccc1-n1cnnc1
InChIInChI=1S/C9H9BrN4/c10-8-2-1-3-9(7(8)4-11)14-5-12-13-6-14/h1-3,5-6H,4,11H2
InChIKeyYCSJOWYGCFWDQE-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.49
Rot. Bonds2

About [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine

[2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine (PubChem CID 84707825) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine
PubChem CID84707825
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name[2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine
SMILESNCc1c(Br)cccc1-n1cnnc1
InChIInChI=1S/C9H9BrN4/c10-8-2-1-3-9(7(8)4-11)14-5-12-13-6-14/h1-3,5-6H,4,11H2
InChIKeyYCSJOWYGCFWDQE-UHFFFAOYSA-N
XLogP1.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine?
The IUPAC name of [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine (CID 84707825) is [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine?
The canonical SMILES for [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine is NCc1c(Br)cccc1-n1cnnc1.
What is the InChIKey of [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine?
The InChIKey is YCSJOWYGCFWDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c10-8-2-1-3-9(7(8)4-11)14-5-12-13-6-14/h1-3,5-6H,4,11H2.
What are the key properties of [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine?
[2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine has a molecular weight of 253.10 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(1,2,4-triazol-4-yl)phenyl]methanamine is sourced from PubChem (CID 84707825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).