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

C17H14N6O — CID 6867282

IUPACN-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIInChI=1S/C17H14N6O/c1-24-13-6-4-5-12(9-13)10-18-20-16-14-7-2-3-8-15(14)17-21-19-11-23(17)22-16/h2-11H,1H3,(H,20,22)/b18-10+
InChIKeyAUCGBRBNYNANFN-VCHYOVAHSA-N
MW318.34 g/mol
LogP2.73
Rot. Bonds4

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

N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 6867282) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID6867282
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC NameN-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCOc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIInChI=1S/C17H14N6O/c1-24-13-6-4-5-12(9-13)10-18-20-16-14-7-2-3-8-15(14)17-21-19-11-23(17)22-16/h2-11H,1H3,(H,20,22)/b18-10+
InChIKeyAUCGBRBNYNANFN-VCHYOVAHSA-N
XLogP2.73
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.73
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-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 6867282) is N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1.
What is the InChIKey of N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is AUCGBRBNYNANFN-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N6O/c1-24-13-6-4-5-12(9-13)10-18-20-16-14-7-2-3-8-15(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)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 318.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 6867282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).