4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine

C13H12BrN5 — CID 167785810

IUPAC4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine
SMILESCn1nncc1CNc1ncc(Br)c2ccccc12
InChIInChI=1S/C13H12BrN5/c1-19-9(7-17-18-19)6-15-13-11-5-3-2-4-10(11)12(14)8-16-13/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyVCJBBCGNXULHOV-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.74
Rot. Bonds3

About 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine

4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine (PubChem CID 167785810) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine
PubChem CID167785810
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine
SMILESCn1nncc1CNc1ncc(Br)c2ccccc12
InChIInChI=1S/C13H12BrN5/c1-19-9(7-17-18-19)6-15-13-11-5-3-2-4-10(11)12(14)8-16-13/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyVCJBBCGNXULHOV-UHFFFAOYSA-N
XLogP2.74
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine?
The IUPAC name of 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine (CID 167785810) is 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine is Cn1nncc1CNc1ncc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine?
The InChIKey is VCJBBCGNXULHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-19-9(7-17-18-19)6-15-13-11-5-3-2-4-10(11)12(14)8-16-13/h2-5,7-8H,6H2,1H3,(H,15,16).
What are the key properties of 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine?
4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine has a molecular weight of 318.18 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methyltriazol-4-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 167785810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).