6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine

C13H18BrN5 — CID 103519994

IUPAC6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine
SMILESCc1nc(Br)ccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C13H18BrN5/c1-9-11(5-6-12(14)16-9)15-7-10-8-19(18-17-10)13(2,3)4/h5-6,8,15H,7H2,1-4H3
InChIKeyXPMJTIZYYSNIMH-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.11
Rot. Bonds3

About 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine

6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine (PubChem CID 103519994) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine.

Molecular Properties

Compound Name6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine
PubChem CID103519994
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC Name6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine
SMILESCc1nc(Br)ccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C13H18BrN5/c1-9-11(5-6-12(14)16-9)15-7-10-8-19(18-17-10)13(2,3)4/h5-6,8,15H,7H2,1-4H3
InChIKeyXPMJTIZYYSNIMH-UHFFFAOYSA-N
XLogP3.11
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine?
The IUPAC name of 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine (CID 103519994) is 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine.
What is the SMILES notation for 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine?
The canonical SMILES for 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine is Cc1nc(Br)ccc1NCc1cn(C(C)(C)C)nn1.
What is the InChIKey of 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine?
The InChIKey is XPMJTIZYYSNIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-9-11(5-6-12(14)16-9)15-7-10-8-19(18-17-10)13(2,3)4/h5-6,8,15H,7H2,1-4H3.
What are the key properties of 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine?
6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine has a molecular weight of 324.23 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpyridin-3-amine is sourced from PubChem (CID 103519994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).