1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine

C20H20N8 — CID 42601633

IUPAC1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCN1CCc2ncc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2C1
InChIInChI=1S/C20H20N8/c1-27-9-7-17-14(12-27)10-15(11-23-17)24-20-25-19(21)28(26-20)18-16-5-3-2-4-13(16)6-8-22-18/h2-6,8,10-11H,7,9,12H2,1H3,(H3,21,24,25,26)
InChIKeyXYDXCXOYCUWHKI-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.52
Rot. Bonds3

About 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine

1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 42601633) has the molecular formula C20H20N8 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine
PubChem CID42601633
Molecular FormulaC20H20N8
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCN1CCc2ncc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2C1
InChIInChI=1S/C20H20N8/c1-27-9-7-17-14(12-27)10-15(11-23-17)24-20-25-19(21)28(26-20)18-16-5-3-2-4-13(16)6-8-22-18/h2-6,8,10-11H,7,9,12H2,1H3,(H3,21,24,25,26)
InChIKeyXYDXCXOYCUWHKI-UHFFFAOYSA-N
XLogP2.52
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine (CID 42601633) is 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine is CN1CCc2ncc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2C1.
What is the InChIKey of 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is XYDXCXOYCUWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8/c1-27-9-7-17-14(12-27)10-15(11-23-17)24-20-25-19(21)28(26-20)18-16-5-3-2-4-13(16)6-8-22-18/h2-6,8,10-11H,7,9,12H2,1H3,(H3,21,24,25,26).
What are the key properties of 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine?
1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 372.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 42601633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).