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

C16H13N7 — CID 12052668

IUPAC3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cncc3ccccc23)nn1-c1ccccn1
InChIInChI=1S/C16H13N7/c17-15-21-16(22-23(15)14-7-3-4-8-19-14)20-13-10-18-9-11-5-1-2-6-12(11)13/h1-10H,(H3,17,20,21,22)
InChIKeyDGOILIISUUAKFU-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.54
Rot. Bonds3

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

3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 12052668) has the molecular formula C16H13N7 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID12052668
Molecular FormulaC16H13N7
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cncc3ccccc23)nn1-c1ccccn1
InChIInChI=1S/C16H13N7/c17-15-21-16(22-23(15)14-7-3-4-8-19-14)20-13-10-18-9-11-5-1-2-6-12(11)13/h1-10H,(H3,17,20,21,22)
InChIKeyDGOILIISUUAKFU-UHFFFAOYSA-N
XLogP2.54
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 12052668) is 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cncc3ccccc23)nn1-c1ccccn1.
What is the InChIKey of 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is DGOILIISUUAKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7/c17-15-21-16(22-23(15)14-7-3-4-8-19-14)20-13-10-18-9-11-5-1-2-6-12(11)13/h1-10H,(H3,17,20,21,22).
What are the key properties of 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 303.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-isoquinolin-4-yl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 12052668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).