3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide

C16H12F6N4O3S — CID 126732617

IUPAC3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide
SMILESCCS(=O)c1cc(C(F)(F)F)cnc1C(=O)NNC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H12F6N4O3S/c1-2-30(29)10-5-9(15(17,18)19)7-24-12(10)14(28)26-25-13(27)8-3-4-11(23-6-8)16(20,21)22/h3-7H,2H2,1H3,(H,25,27)(H,26,28)
InChIKeyYEKFUNZQGCGXTI-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.72
Rot. Bonds4

About 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide

3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide (PubChem CID 126732617) has the molecular formula C16H12F6N4O3S and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide.

Molecular Properties

Compound Name3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide
PubChem CID126732617
Molecular FormulaC16H12F6N4O3S
Molecular Weight454.35 g/mol
Exact Mass454.05
IUPAC Name3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide
SMILESCCS(=O)c1cc(C(F)(F)F)cnc1C(=O)NNC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H12F6N4O3S/c1-2-30(29)10-5-9(15(17,18)19)7-24-12(10)14(28)26-25-13(27)8-3-4-11(23-6-8)16(20,21)22/h3-7H,2H2,1H3,(H,25,27)(H,26,28)
InChIKeyYEKFUNZQGCGXTI-UHFFFAOYSA-N
XLogP2.72
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide?
The IUPAC name of 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide (CID 126732617) is 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide.
What is the SMILES notation for 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide?
The canonical SMILES for 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide is CCS(=O)c1cc(C(F)(F)F)cnc1C(=O)NNC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide?
The InChIKey is YEKFUNZQGCGXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O3S/c1-2-30(29)10-5-9(15(17,18)19)7-24-12(10)14(28)26-25-13(27)8-3-4-11(23-6-8)16(20,21)22/h3-7H,2H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide?
3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide has a molecular weight of 454.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-5-(trifluoromethyl)-N'-[6-(trifluoromethyl)pyridine-3-carbonyl]pyridine-2-carbohydrazide is sourced from PubChem (CID 126732617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).