2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione

C26H15N3O2S — CID 89141145

IUPAC2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione
SMILESCC1=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H15N3O2S/c1-14-23(30)19-12-6-7-13-20(19)24(31)25(14)32-26-27-21-17-10-4-2-8-15(17)16-9-3-5-11-18(16)22(21)28-29-26/h2-13H,1H3
InChIKeyKDPYIFDPTRESKZ-UHFFFAOYSA-N
MW433.49 g/mol
LogP5.78
Rot. Bonds2

About 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione

2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione (PubChem CID 89141145) has the molecular formula C26H15N3O2S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione
PubChem CID89141145
Molecular FormulaC26H15N3O2S
Molecular Weight433.49 g/mol
Exact Mass433.09
IUPAC Name2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione
SMILESCC1=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H15N3O2S/c1-14-23(30)19-12-6-7-13-20(19)24(31)25(14)32-26-27-21-17-10-4-2-8-15(17)16-9-3-5-11-18(16)22(21)28-29-26/h2-13H,1H3
InChIKeyKDPYIFDPTRESKZ-UHFFFAOYSA-N
XLogP5.78
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione (CID 89141145) is 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione is CC1=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione?
The InChIKey is KDPYIFDPTRESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O2S/c1-14-23(30)19-12-6-7-13-20(19)24(31)25(14)32-26-27-21-17-10-4-2-8-15(17)16-9-3-5-11-18(16)22(21)28-29-26/h2-13H,1H3.
What are the key properties of 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione?
2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione has a molecular weight of 433.49 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 89141145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).