4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile

C13H6F3N3O2S — CID 133478727

IUPAC4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C13H6F3N3O2S/c14-13(15,16)9-2-4-12(18-7-9)22-11-5-8(6-17)1-3-10(11)19(20)21/h1-5,7H
InChIKeyIPLWVTSDNSVVCB-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.03
Rot. Bonds3

About 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile

4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile (PubChem CID 133478727) has the molecular formula C13H6F3N3O2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
PubChem CID133478727
Molecular FormulaC13H6F3N3O2S
Molecular Weight325.27 g/mol
Exact Mass325.01
IUPAC Name4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C13H6F3N3O2S/c14-13(15,16)9-2-4-12(18-7-9)22-11-5-8(6-17)1-3-10(11)19(20)21/h1-5,7H
InChIKeyIPLWVTSDNSVVCB-UHFFFAOYSA-N
XLogP4.03
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
CID 83077019
2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
CID 114769418
3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133478494
3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 102818339
5-amino-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carbonitrile
CID 103470800
N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline
CID 169384226
2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598561
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile
CID 55156295
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
N-(3-cyanophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 78797006
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The IUPAC name of 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile (CID 133478727) is 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile.
What is the SMILES notation for 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The canonical SMILES for 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(Sc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The InChIKey is IPLWVTSDNSVVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O2S/c14-13(15,16)9-2-4-12(18-7-9)22-11-5-8(6-17)1-3-10(11)19(20)21/h1-5,7H.
What are the key properties of 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile has a molecular weight of 325.27 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile is sourced from PubChem (CID 133478727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).