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

C17H14N6 — CID 6863423

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1
InChIInChI=1S/C17H14N6/c1-12-6-8-13(9-7-12)10-18-20-16-14-4-2-3-5-15(14)17-21-19-11-23(17)22-16/h2-11H,1H3,(H,20,22)/b18-10+
InChIKeyASHYORSIXNQQQC-VCHYOVAHSA-N
MW302.34 g/mol
LogP3.03
Rot. Bonds3

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

N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 6863423) has the molecular formula C17H14N6 and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID6863423
Molecular FormulaC17H14N6
Molecular Weight302.34 g/mol
Exact Mass302.13
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1
InChIInChI=1S/C17H14N6/c1-12-6-8-13(9-7-12)10-18-20-16-14-4-2-3-5-15(14)17-21-19-11-23(17)22-16/h2-11H,1H3,(H,20,22)/b18-10+
InChIKeyASHYORSIXNQQQC-VCHYOVAHSA-N
XLogP3.03
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 6863423) is N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is Cc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is ASHYORSIXNQQQC-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N6/c1-12-6-8-13(9-7-12)10-18-20-16-14-4-2-3-5-15(14)17-21-19-11-23(17)22-16/h2-11H,1H3,(H,20,22)/b18-10+.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 302.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 6863423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).