2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one

C16H11BrF3N3OS — CID 156641571

IUPAC2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one
SMILESCCSc1cc(Br)cnc1-n1ncc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C16H11BrF3N3OS/c1-2-25-13-6-11(17)8-21-14(13)23-15(24)12-4-3-10(16(18,19)20)5-9(12)7-22-23/h3-8H,2H2,1H3
InChIKeyXQTDVIPSSLKNSQ-UHFFFAOYSA-N
MW430.25 g/mol
LogP4.67
Rot. Bonds3

About 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one

2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one (PubChem CID 156641571) has the molecular formula C16H11BrF3N3OS and a molecular weight of 430.25 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one
PubChem CID156641571
Molecular FormulaC16H11BrF3N3OS
Molecular Weight430.25 g/mol
Exact Mass428.98
IUPAC Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one
SMILESCCSc1cc(Br)cnc1-n1ncc2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C16H11BrF3N3OS/c1-2-25-13-6-11(17)8-21-14(13)23-15(24)12-4-3-10(16(18,19)20)5-9(12)7-22-23/h3-8H,2H2,1H3
InChIKeyXQTDVIPSSLKNSQ-UHFFFAOYSA-N
XLogP4.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156641568
2-(5-cyclopropyl-3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)benzotriazole
CID 141491652
2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde
CID 86676932
2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 2380587
N-[4-amino-1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-5-bromo-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
CID 118865137
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
CID 145017721
4-bromo-7-(trifluoromethyl)isoquinoline
CID 131699987
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685636
7-bromo-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine
CID 118973263
6-bromo-2-methylphthalazin-1-one
CID 71562940
2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136968750

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one (CID 156641571) is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one is CCSc1cc(Br)cnc1-n1ncc2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one?
The InChIKey is XQTDVIPSSLKNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3OS/c1-2-25-13-6-11(17)8-21-14(13)23-15(24)12-4-3-10(16(18,19)20)5-9(12)7-22-23/h3-8H,2H2,1H3.
What are the key properties of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one?
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one has a molecular weight of 430.25 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)phthalazin-1-one is sourced from PubChem (CID 156641571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).