7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione

C25H24N6OS — CID 143044002

IUPAC7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione
SMILESS=C1CN2N=C(OCc3cccc(CNCCc4ccccc4)n3)c3ccccc3C2=NN1
InChIInChI=1S/C25H24N6OS/c33-23-16-31-24(29-28-23)21-11-4-5-12-22(21)25(30-31)32-17-20-10-6-9-19(27-20)15-26-14-13-18-7-2-1-3-8-18/h1-12,26H,13-17H2,(H,28,33)
InChIKeyKRUMAQWMUDYMHC-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.20
Rot. Bonds7

About 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione

7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione (PubChem CID 143044002) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione.

Molecular Properties

Compound Name7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione
PubChem CID143044002
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione
SMILESS=C1CN2N=C(OCc3cccc(CNCCc4ccccc4)n3)c3ccccc3C2=NN1
InChIInChI=1S/C25H24N6OS/c33-23-16-31-24(29-28-23)21-11-4-5-12-22(21)25(30-31)32-17-20-10-6-9-19(27-20)15-26-14-13-18-7-2-1-3-8-18/h1-12,26H,13-17H2,(H,28,33)
InChIKeyKRUMAQWMUDYMHC-UHFFFAOYSA-N
XLogP3.20
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione?
The IUPAC name of 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione (CID 143044002) is 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione.
What is the SMILES notation for 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione?
The canonical SMILES for 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione is S=C1CN2N=C(OCc3cccc(CNCCc4ccccc4)n3)c3ccccc3C2=NN1.
What is the InChIKey of 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione?
The InChIKey is KRUMAQWMUDYMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c33-23-16-31-24(29-28-23)21-11-4-5-12-22(21)25(30-31)32-17-20-10-6-9-19(27-20)15-26-14-13-18-7-2-1-3-8-18/h1-12,26H,13-17H2,(H,28,33).
What are the key properties of 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione?
7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione has a molecular weight of 456.58 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(2-phenylethylamino)methyl]-2-pyridinyl]methoxy]-2,4-dihydro-[1,2,4]triazino[3,4-a]phthalazine-3-thione is sourced from PubChem (CID 143044002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).