1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone

C23H14BrN3OS — CID 12606515

IUPAC1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone
SMILESO=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrN3OS/c24-15-11-9-14(10-12-15)20(28)13-29-23-25-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(21)26-27-23/h1-12H,13H2
InChIKeyWBMNVXXBIMOPNF-UHFFFAOYSA-N
MW460.36 g/mol
LogP6.07
Rot. Bonds4

About 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone

1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone (PubChem CID 12606515) has the molecular formula C23H14BrN3OS and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone
PubChem CID12606515
Molecular FormulaC23H14BrN3OS
Molecular Weight460.36 g/mol
Exact Mass459.00
IUPAC Name1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone
SMILESO=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)c1ccc(Br)cc1
InChIInChI=1S/C23H14BrN3OS/c24-15-11-9-14(10-12-15)20(28)13-29-23-25-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(21)26-27-23/h1-12H,13H2
InChIKeyWBMNVXXBIMOPNF-UHFFFAOYSA-N
XLogP6.07
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone (CID 12606515) is 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone is O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone?
The InChIKey is WBMNVXXBIMOPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3OS/c24-15-11-9-14(10-12-15)20(28)13-29-23-25-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22(21)26-27-23/h1-12H,13H2.
What are the key properties of 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone?
1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone has a molecular weight of 460.36 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-phenanthro[9,10-e][1,2,4]triazin-3-ylsulfanylethanone is sourced from PubChem (CID 12606515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).