6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine

C13H13N5 — CID 106948534

IUPAC6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine
SMILESCc1nc(C)n(-c2ccc3cnccc3c2N)n1
InChIInChI=1S/C13H13N5/c1-8-16-9(2)18(17-8)12-4-3-10-7-15-6-5-11(10)13(12)14/h3-7H,14H2,1-2H3
InChIKeyIDIFSAMLZRHQJF-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.01
Rot. Bonds1

About 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine

6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine (PubChem CID 106948534) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine
PubChem CID106948534
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine
SMILESCc1nc(C)n(-c2ccc3cnccc3c2N)n1
InChIInChI=1S/C13H13N5/c1-8-16-9(2)18(17-8)12-4-3-10-7-15-6-5-11(10)13(12)14/h3-7H,14H2,1-2H3
InChIKeyIDIFSAMLZRHQJF-UHFFFAOYSA-N
XLogP2.01
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine?
The IUPAC name of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine (CID 106948534) is 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine.
What is the SMILES notation for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine?
The canonical SMILES for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine is Cc1nc(C)n(-c2ccc3cnccc3c2N)n1.
What is the InChIKey of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine?
The InChIKey is IDIFSAMLZRHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-8-16-9(2)18(17-8)12-4-3-10-7-15-6-5-11(10)13(12)14/h3-7H,14H2,1-2H3.
What are the key properties of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine?
6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine has a molecular weight of 239.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine is sourced from PubChem (CID 106948534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).