N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C15H11N7 — CID 1387873

IUPACN-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC(=NNc1nn2cnnc2c2ccccc12)c1ccccn1
InChIInChI=1S/C15H11N7/c1-2-7-13-12(6-1)14(21-22-10-18-20-15(13)22)19-17-9-11-5-3-4-8-16-11/h1-10H,(H,19,21)
InChIKeyXFKUJAMCIKVVKJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.12
Rot. Bonds3

About N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 1387873) has the molecular formula C15H11N7 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID1387873
Molecular FormulaC15H11N7
Molecular Weight289.30 g/mol
Exact Mass289.11
IUPAC NameN-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC(=NNc1nn2cnnc2c2ccccc12)c1ccccn1
InChIInChI=1S/C15H11N7/c1-2-7-13-12(6-1)14(21-22-10-18-20-15(13)22)19-17-9-11-5-3-4-8-16-11/h1-10H,(H,19,21)
InChIKeyXFKUJAMCIKVVKJ-UHFFFAOYSA-N
XLogP2.12
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 1387873) is N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is C(=NNc1nn2cnnc2c2ccccc12)c1ccccn1.
What is the InChIKey of N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is XFKUJAMCIKVVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7/c1-2-7-13-12(6-1)14(21-22-10-18-20-15(13)22)19-17-9-11-5-3-4-8-16-11/h1-10H,(H,19,21).
What are the key properties of N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 289.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 1387873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).