1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine

C11H10N6 — CID 140735560

IUPAC1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2nccc3ccccc23)n1
InChIInChI=1S/C11H10N6/c12-10-15-11(13)17(16-10)9-8-4-2-1-3-7(8)5-6-14-9/h1-6H,(H4,12,13,15,16)
InChIKeyNYSMBZWWYJCRHA-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.98
Rot. Bonds1

About 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine

1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine (PubChem CID 140735560) has the molecular formula C11H10N6 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
PubChem CID140735560
Molecular FormulaC11H10N6
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2nccc3ccccc23)n1
InChIInChI=1S/C11H10N6/c12-10-15-11(13)17(16-10)9-8-4-2-1-3-7(8)5-6-14-9/h1-6H,(H4,12,13,15,16)
InChIKeyNYSMBZWWYJCRHA-UHFFFAOYSA-N
XLogP0.98
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine (CID 140735560) is 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2nccc3ccccc23)n1.
What is the InChIKey of 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is NYSMBZWWYJCRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6/c12-10-15-11(13)17(16-10)9-8-4-2-1-3-7(8)5-6-14-9/h1-6H,(H4,12,13,15,16).
What are the key properties of 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 226.24 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 140735560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).