2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane

C27H18ClN3O2S — CID 143879503

IUPAC2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane
SMILESCC.O=C1C(Cl)=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc21
InChIInChI=1S/C25H12ClN3O2S.C2H6/c26-19-22(30)17-11-5-6-12-18(17)23(31)24(19)32-25-27-20-15-9-3-1-7-13(15)14-8-2-4-10-16(14)21(20)28-29-25;1-2/h1-12H;1-2H3
InChIKeyZGUNHPWWKJWTHW-UHFFFAOYSA-N
MW483.98 g/mol
LogP6.98
Rot. Bonds2

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

2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane (PubChem CID 143879503) has the molecular formula C27H18ClN3O2S and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane.

Molecular Properties

Compound Name2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane
PubChem CID143879503
Molecular FormulaC27H18ClN3O2S
Molecular Weight483.98 g/mol
Exact Mass483.08
IUPAC Name2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane
SMILESCC.O=C1C(Cl)=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc21
InChIInChI=1S/C25H12ClN3O2S.C2H6/c26-19-22(30)17-11-5-6-12-18(17)23(31)24(19)32-25-27-20-15-9-3-1-7-13(15)14-8-2-4-10-16(14)21(20)28-29-25;1-2/h1-12H;1-2H3
InChIKeyZGUNHPWWKJWTHW-UHFFFAOYSA-N
XLogP6.98
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-3-(phenanthro[9,10-e][1,2,4]triazin-3-ylthio)naphthoquinone
CID 332061
1-(4-Bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone
CID 12606515
2-Methyl-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione
CID 89141145
Ethane;2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylacetic acid
CID 143879446
2-Aminoguanidine;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine
CID 157327555
2-Aminoguanidine;methane;phenanthrene-9,10-dione;phenanthro[9,10-e][1,2,4]triazin-3-amine
CID 161457494
(E)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylhex-4-en-3-one
CID 169105832
2-[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 6407569
2-[[5,6-Bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 6411605
2-[(5,6-Diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 6412349
1-(2,5-Dimethylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6414782
2-[[5,6-Bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 6418208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane?
The IUPAC name of 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane (CID 143879503) is 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane.
What is the SMILES notation for 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane?
The canonical SMILES for 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane is CC.O=C1C(Cl)=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane?
The InChIKey is ZGUNHPWWKJWTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12ClN3O2S.C2H6/c26-19-22(30)17-11-5-6-12-18(17)23(31)24(19)32-25-27-20-15-9-3-1-7-13(15)14-8-2-4-10-16(14)21(20)28-29-25;1-2/h1-12H;1-2H3.
What are the key properties of 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane?
2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane has a molecular weight of 483.98 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylnaphthalene-1,4-dione;ethane is sourced from PubChem (CID 143879503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).