4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile

C12H6F3N3S — CID 55156295

IUPAC4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(Sc2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C12H6F3N3S/c13-12(14,15)8-1-2-11(18-7-8)19-10-3-4-17-9(5-10)6-16/h1-5,7H
InChIKeyYAKSAAQZTCBFHF-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.52
Rot. Bonds2

About 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile

4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile (PubChem CID 55156295) has the molecular formula C12H6F3N3S and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile
PubChem CID55156295
Molecular FormulaC12H6F3N3S
Molecular Weight281.26 g/mol
Exact Mass281.02
IUPAC Name4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(Sc2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C12H6F3N3S/c13-12(14,15)8-1-2-11(18-7-8)19-10-3-4-17-9(5-10)6-16/h1-5,7H
InChIKeyYAKSAAQZTCBFHF-UHFFFAOYSA-N
XLogP3.52
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile (CID 55156295) is 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile is N#Cc1cc(Sc2ccc(C(F)(F)F)cn2)ccn1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile?
The InChIKey is YAKSAAQZTCBFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3S/c13-12(14,15)8-1-2-11(18-7-8)19-10-3-4-17-9(5-10)6-16/h1-5,7H.
What are the key properties of 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile?
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile has a molecular weight of 281.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 55156295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).