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

C17H14N6 — CID 58976903

IUPAC1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2)nn1-c1cc2ccccc2cn1
InChIInChI=1S/C17H14N6/c18-16-21-17(20-14-8-2-1-3-9-14)22-23(16)15-10-12-6-4-5-7-13(12)11-19-15/h1-11H,(H3,18,20,21,22)
InChIKeyNQYXLUVYTWFRNI-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.14
Rot. Bonds3

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

1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 58976903) has the molecular formula C17H14N6 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID58976903
Molecular FormulaC17H14N6
Molecular Weight302.34 g/mol
Exact Mass302.13
IUPAC Name1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccccc2)nn1-c1cc2ccccc2cn1
InChIInChI=1S/C17H14N6/c18-16-21-17(20-14-8-2-1-3-9-14)22-23(16)15-10-12-6-4-5-7-13(12)11-19-15/h1-11H,(H3,18,20,21,22)
InChIKeyNQYXLUVYTWFRNI-UHFFFAOYSA-N
XLogP3.14
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 660996
2-Phenylimidazo[2,1-a]phthalazin-6-amine
CID 3765310
N-(4-chlorophenyl)-4-(pyrimidin-4-ylmethyl)phthalazin-1-amine
CID 6326418
N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419386
1-(3-Methylanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419387
N-(4-tert-butylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419388
N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419389
N-(3,5-dimethylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419394
Aminoquinazoline, 19
CID 24863072
5,6-dimethyl-N-(2-naphthyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 24882112
5-ethyl-N-(2-naphthyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 24882196
4-(isoquinolin-5-yl)-N-m-tolylphthalazin-1-amine
CID 44409436

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine (CID 58976903) is 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccccc2)nn1-c1cc2ccccc2cn1.
What is the InChIKey of 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is NQYXLUVYTWFRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6/c18-16-21-17(20-14-8-2-1-3-9-14)22-23(16)15-10-12-6-4-5-7-13(12)11-19-15/h1-11H,(H3,18,20,21,22).
What are the key properties of 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine?
1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 302.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).