2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one

C14H11F6N3OS — CID 172614506

IUPAC2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one
SMILESCn1ncc(SNC(c2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1=O
InChIInChI=1S/C14H11F6N3OS/c1-23-11(24)6-10(7-21-23)25-22-12(14(18,19)20)8-2-4-9(5-3-8)13(15,16)17/h2-7,12,22H,1H3
InChIKeyXIADINYCHPWYBW-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.70
Rot. Bonds4

About 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one

2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one (PubChem CID 172614506) has the molecular formula C14H11F6N3OS and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one
PubChem CID172614506
Molecular FormulaC14H11F6N3OS
Molecular Weight383.32 g/mol
Exact Mass383.05
IUPAC Name2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one
SMILESCn1ncc(SNC(c2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1=O
InChIInChI=1S/C14H11F6N3OS/c1-23-11(24)6-10(7-21-23)25-22-12(14(18,19)20)8-2-4-9(5-3-8)13(15,16)17/h2-7,12,22H,1H3
InChIKeyXIADINYCHPWYBW-UHFFFAOYSA-N
XLogP3.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one
CID 172614396
(1,5-dimethylpyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 79584669
4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 117127653
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 135133777
1-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanamine
CID 105423890
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171998509
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 105423901
4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole
CID 102137369
5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189407
2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 122703321
1,6-dimethyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134587658
N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 97067373

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one?
The IUPAC name of 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one (CID 172614506) is 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one?
The canonical SMILES for 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one is Cn1ncc(SNC(c2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1=O.
What is the InChIKey of 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one?
The InChIKey is XIADINYCHPWYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N3OS/c1-23-11(24)6-10(7-21-23)25-22-12(14(18,19)20)8-2-4-9(5-3-8)13(15,16)17/h2-7,12,22H,1H3.
What are the key properties of 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one?
2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one has a molecular weight of 383.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one is sourced from PubChem (CID 172614506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).