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

C23H18N6O — CID 1416870

IUPACN-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC(=NNc1nn2cnnc2c2ccccc12)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H18N6O/c1-2-6-18(7-3-1)15-30-19-12-10-17(11-13-19)14-24-26-22-20-8-4-5-9-21(20)23-27-25-16-29(23)28-22/h1-14,16H,15H2,(H,26,28)
InChIKeyUPGJWLXYLIXRFG-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.30
Rot. Bonds6

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

N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 1416870) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID1416870
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC NameN-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESC(=NNc1nn2cnnc2c2ccccc12)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H18N6O/c1-2-6-18(7-3-1)15-30-19-12-10-17(11-13-19)14-24-26-22-20-8-4-5-9-21(20)23-27-25-16-29(23)28-22/h1-14,16H,15H2,(H,26,28)
InChIKeyUPGJWLXYLIXRFG-UHFFFAOYSA-N
XLogP4.30
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.30
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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Related Compounds

N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 6863423
N-(pyridin-2-ylmethylideneamino)-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 1387873
3,5,6-trichloro-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 5207019
3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine
CID 56725881
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]formamide
CID 6901375
2-methoxy-6-[(Z)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
CID 135956141
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 7230041
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
amino-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]methanethiol
CID 167065527
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383078

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 1416870) is N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is C(=NNc1nn2cnnc2c2ccccc12)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is UPGJWLXYLIXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O/c1-2-6-18(7-3-1)15-30-19-12-10-17(11-13-19)14-24-26-22-20-8-4-5-9-21(20)23-27-25-16-29(23)28-22/h1-14,16H,15H2,(H,26,28).
What are the key properties of N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 394.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 1416870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).