N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide

C17H16F3N3O3S — CID 30498063

IUPACN'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide
SMILESCc1ccc(SCC(=O)NNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-11-2-5-13(6-3-11)27-10-15(25)22-21-14(24)9-23-8-12(17(18,19)20)4-7-16(23)26/h2-8H,9-10H2,1H3,(H,21,24)(H,22,25)
InChIKeyQUMZAHOFKZOGCB-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.12
Rot. Bonds5

About N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide

N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide (PubChem CID 30498063) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide.

Molecular Properties

Compound NameN'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide
PubChem CID30498063
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC NameN'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide
SMILESCc1ccc(SCC(=O)NNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C17H16F3N3O3S/c1-11-2-5-13(6-3-11)27-10-15(25)22-21-14(24)9-23-8-12(17(18,19)20)4-7-16(23)26/h2-8H,9-10H2,1H3,(H,21,24)(H,22,25)
InChIKeyQUMZAHOFKZOGCB-UHFFFAOYSA-N
XLogP2.12
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.12
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 N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide?
The IUPAC name of N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide (CID 30498063) is N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide.
What is the SMILES notation for N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide?
The canonical SMILES for N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide is Cc1ccc(SCC(=O)NNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1.
What is the InChIKey of N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide?
The InChIKey is QUMZAHOFKZOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-11-2-5-13(6-3-11)27-10-15(25)22-21-14(24)9-23-8-12(17(18,19)20)4-7-16(23)26/h2-8H,9-10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide?
N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide has a molecular weight of 399.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylphenyl)sulfanylacetyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetohydrazide is sourced from PubChem (CID 30498063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).