S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine

C16H12F3N3S — CID 145117691

IUPACS-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
SMILESNSc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(23-20)9-7-12/h1-10H,20H2
InChIKeyWWKPQFYKJMFSLM-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.52
Rot. Bonds3

About S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine

S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine (PubChem CID 145117691) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
PubChem CID145117691
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC NameS-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
SMILESNSc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(23-20)9-7-12/h1-10H,20H2
InChIKeyWWKPQFYKJMFSLM-UHFFFAOYSA-N
XLogP4.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
CID 142108640
2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 89423560
4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
CID 23394606
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
[1-nitrooxy-3-[[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfanylamino]propan-2-yl] nitrate
CID 142074757
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine
CID 21090708
4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10021928
[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
CID 23394607
4-[5-[4-(3,5-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 10412689
4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 163477507
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532

Frequently Asked Questions

What is the IUPAC name of S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine (CID 145117691) is S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine is NSc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.
What is the InChIKey of S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
The InChIKey is WWKPQFYKJMFSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(23-20)9-7-12/h1-10H,20H2.
What are the key properties of S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine?
S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine has a molecular weight of 335.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 145117691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).