1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile

C12H8N6 — CID 103139530

IUPAC1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)c3ccncc23)n1
InChIInChI=1S/C12H8N6/c13-5-12-16-7-18(17-12)11-2-1-10(14)8-3-4-15-6-9(8)11/h1-4,6-7H,14H2
InChIKeyAIAYKMXFXKNALW-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.27
Rot. Bonds1

About 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile

1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 103139530) has the molecular formula C12H8N6 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID103139530
Molecular FormulaC12H8N6
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(N)c3ccncc23)n1
InChIInChI=1S/C12H8N6/c13-5-12-16-7-18(17-12)11-2-1-10(14)8-3-4-15-6-9(8)11/h1-4,6-7H,14H2
InChIKeyAIAYKMXFXKNALW-UHFFFAOYSA-N
XLogP1.27
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(8-nitroisoquinolin-5-yl)-1,2,4-triazole-3-carbonitrile
CID 43048313
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
1-(7-aminoquinolin-4-yl)-1,2,4-triazole-3-carbonitrile
CID 103002014
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619
1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 115499708
8-(3,5-dimethylpyrazol-1-yl)isoquinolin-5-amine
CID 103139487
4-(5-aminoisoquinolin-8-yl)morpholine-2-carbonitrile
CID 103138674
1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile
CID 116798082
1-(6-aminopyrazin-2-yl)-1,2,4-triazole-3-carbonitrile
CID 80647026

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile (CID 103139530) is 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(N)c3ccncc23)n1.
What is the InChIKey of 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is AIAYKMXFXKNALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6/c13-5-12-16-7-18(17-12)11-2-1-10(14)8-3-4-15-6-9(8)11/h1-4,6-7H,14H2.
What are the key properties of 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 236.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 103139530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).