3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

C13H10N4O2S — CID 2622707

IUPAC3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nnc3ccccn23)c1
InChIInChI=1S/C13H10N4O2S/c18-17(19)11-5-3-4-10(8-11)9-20-13-15-14-12-6-1-2-7-16(12)13/h1-8H,9H2
InChIKeyIWGMSXVUACKWTF-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.93
Rot. Bonds4

About 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 2622707) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID2622707
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nnc3ccccn23)c1
InChIInChI=1S/C13H10N4O2S/c18-17(19)11-5-3-4-10(8-11)9-20-13-15-14-12-6-1-2-7-16(12)13/h1-8H,9H2
InChIKeyIWGMSXVUACKWTF-UHFFFAOYSA-N
XLogP2.93
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.93
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-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 2622707) is 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1cccc(CSc2nnc3ccccn23)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is IWGMSXVUACKWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-17(19)11-5-3-4-10(8-11)9-20-13-15-14-12-6-1-2-7-16(12)13/h1-8H,9H2.
What are the key properties of 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 286.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 2622707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).