3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine

C13H7F3N4O2S — CID 9110631

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc2ccccn12
InChIInChI=1S/C13H7F3N4O2S/c14-13(15,16)8-4-5-10(9(7-8)20(21)22)23-12-18-17-11-3-1-2-6-19(11)12/h1-7H
InChIKeyKWYZASSKJPACHI-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.81
Rot. Bonds3

About 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 9110631) has the molecular formula C13H7F3N4O2S and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID9110631
Molecular FormulaC13H7F3N4O2S
Molecular Weight340.29 g/mol
Exact Mass340.02
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc2ccccn12
InChIInChI=1S/C13H7F3N4O2S/c14-13(15,16)8-4-5-10(9(7-8)20(21)22)23-12-18-17-11-3-1-2-6-19(11)12/h1-7H
InChIKeyKWYZASSKJPACHI-UHFFFAOYSA-N
XLogP3.81
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine (CID 9110631) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nnc2ccccn12.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is KWYZASSKJPACHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O2S/c14-13(15,16)8-4-5-10(9(7-8)20(21)22)23-12-18-17-11-3-1-2-6-19(11)12/h1-7H.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine?
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 340.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 9110631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).