N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine

C6H11BrN4 — CID 170600138

IUPACN-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNCc1nn(C)nc1Br
InChIInChI=1S/C6H11BrN4/c1-3-8-4-5-6(7)10-11(2)9-5/h8H,3-4H2,1-2H3
InChIKeySDMHOQRWNQCQJZ-UHFFFAOYSA-N
MW219.09 g/mol
LogP0.69
Rot. Bonds3

About N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine

N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 170600138) has the molecular formula C6H11BrN4 and a molecular weight of 219.09 g/mol. Its IUPAC name is N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine
PubChem CID170600138
Molecular FormulaC6H11BrN4
Molecular Weight219.09 g/mol
Exact Mass218.02
IUPAC NameN-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine
SMILESCCNCc1nn(C)nc1Br
InChIInChI=1S/C6H11BrN4/c1-3-8-4-5-6(7)10-11(2)9-5/h8H,3-4H2,1-2H3
InChIKeySDMHOQRWNQCQJZ-UHFFFAOYSA-N
XLogP0.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine (CID 170600138) is N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine is CCNCc1nn(C)nc1Br.
What is the InChIKey of N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is SDMHOQRWNQCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN4/c1-3-8-4-5-6(7)10-11(2)9-5/h8H,3-4H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine?
N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 219.09 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 170600138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).