N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C17H15N7 — CID 19662003

IUPACN-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccc(N)cc1
InChIInChI=1S/C17H15N7/c1-11(12-6-8-13(18)9-7-12)20-21-16-14-4-2-3-5-15(14)17-22-19-10-24(17)23-16/h2-10H,18H2,1H3,(H,21,23)/b20-11+
InChIKeyBVUBKBQWYFWVPG-RGVLZGJSSA-N
MW317.36 g/mol
LogP2.70
Rot. Bonds3

About N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 19662003) has the molecular formula C17H15N7 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID19662003
Molecular FormulaC17H15N7
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC NameN-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccc(N)cc1
InChIInChI=1S/C17H15N7/c1-11(12-6-8-13(18)9-7-12)20-21-16-14-4-2-3-5-15(14)17-22-19-10-24(17)23-16/h2-10H,18H2,1H3,(H,21,23)/b20-11+
InChIKeyBVUBKBQWYFWVPG-RGVLZGJSSA-N
XLogP2.70
TPSA93.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 19662003) is N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is C/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccc(N)cc1.
What is the InChIKey of N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is BVUBKBQWYFWVPG-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H15N7/c1-11(12-6-8-13(18)9-7-12)20-21-16-14-4-2-3-5-15(14)17-22-19-10-24(17)23-16/h2-10H,18H2,1H3,(H,21,23)/b20-11+.
What are the key properties of N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 317.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-aminophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 19662003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).