2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine

C15H14N6O2S — CID 18127115

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1c(Sc2nnc(C3CC3)n2C2CC2)nc2ccccn12
InChIInChI=1S/C15H14N6O2S/c22-21(23)14-13(16-11-3-1-2-8-19(11)14)24-15-18-17-12(9-4-5-9)20(15)10-6-7-10/h1-3,8-10H,4-7H2
InChIKeyOGJHWIAXEJSGHF-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.20
Rot. Bonds5

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine (PubChem CID 18127115) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine
PubChem CID18127115
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine
SMILESO=[N+]([O-])c1c(Sc2nnc(C3CC3)n2C2CC2)nc2ccccn12
InChIInChI=1S/C15H14N6O2S/c22-21(23)14-13(16-11-3-1-2-8-19(11)14)24-15-18-17-12(9-4-5-9)20(15)10-6-7-10/h1-3,8-10H,4-7H2
InChIKeyOGJHWIAXEJSGHF-UHFFFAOYSA-N
XLogP3.20
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine (CID 18127115) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine is O=[N+]([O-])c1c(Sc2nnc(C3CC3)n2C2CC2)nc2ccccn12.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine?
The InChIKey is OGJHWIAXEJSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c22-21(23)14-13(16-11-3-1-2-8-19(11)14)24-15-18-17-12(9-4-5-9)20(15)10-6-7-10/h1-3,8-10H,4-7H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine has a molecular weight of 342.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitroimidazo[1,2-a]pyridine is sourced from PubChem (CID 18127115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).