[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine

C11H13BrN4 — CID 114879815

IUPAC[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine
SMILESCc1nc(C)n(-c2cccc(Br)c2CN)n1
InChIInChI=1S/C11H13BrN4/c1-7-14-8(2)16(15-7)11-5-3-4-10(12)9(11)6-13/h3-5H,6,13H2,1-2H3
InChIKeyXDJAHIHTHNJCRO-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.11
Rot. Bonds2

About [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine

[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine (PubChem CID 114879815) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine
PubChem CID114879815
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine
SMILESCc1nc(C)n(-c2cccc(Br)c2CN)n1
InChIInChI=1S/C11H13BrN4/c1-7-14-8(2)16(15-7)11-5-3-4-10(12)9(11)6-13/h3-5H,6,13H2,1-2H3
InChIKeyXDJAHIHTHNJCRO-UHFFFAOYSA-N
XLogP2.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine?
The IUPAC name of [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine (CID 114879815) is [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine?
The canonical SMILES for [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine is Cc1nc(C)n(-c2cccc(Br)c2CN)n1.
What is the InChIKey of [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine?
The InChIKey is XDJAHIHTHNJCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-7-14-8(2)16(15-7)11-5-3-4-10(12)9(11)6-13/h3-5H,6,13H2,1-2H3.
What are the key properties of [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine?
[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine has a molecular weight of 281.16 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 114879815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).