2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide

C14H7F3N4O3S — CID 133463753

IUPAC2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide
SMILESN#Cc1ccc(Sc2ncc([N+](=O)[O-])cc2C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C14H7F3N4O3S/c15-14(16,17)11-4-9(2-1-7(11)5-18)25-13-10(12(19)22)3-8(6-20-13)21(23)24/h1-4,6H,(H2,19,22)
InChIKeyOXZHRGOJRJAWDY-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.13
Rot. Bonds4

About 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide

2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide (PubChem CID 133463753) has the molecular formula C14H7F3N4O3S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide
PubChem CID133463753
Molecular FormulaC14H7F3N4O3S
Molecular Weight368.30 g/mol
Exact Mass368.02
IUPAC Name2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide
SMILESN#Cc1ccc(Sc2ncc([N+](=O)[O-])cc2C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C14H7F3N4O3S/c15-14(16,17)11-4-9(2-1-7(11)5-18)25-13-10(12(19)22)3-8(6-20-13)21(23)24/h1-4,6H,(H2,19,22)
InChIKeyOXZHRGOJRJAWDY-UHFFFAOYSA-N
XLogP3.13
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
CID 2727288
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 133463752
2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-2-(4-fluorophenyl)acetamide
CID 146088281
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
2-[(3-cyano-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 55021351
5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile
CID 71413054

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide (CID 133463753) is 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide is N#Cc1ccc(Sc2ncc([N+](=O)[O-])cc2C(N)=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide?
The InChIKey is OXZHRGOJRJAWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O3S/c15-14(16,17)11-4-9(2-1-7(11)5-18)25-13-10(12(19)22)3-8(6-20-13)21(23)24/h1-4,6H,(H2,19,22).
What are the key properties of 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide?
2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide has a molecular weight of 368.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 133463753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).