2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C11H7N5O3S — CID 1090738

IUPAC2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccco3)n2)nc1
InChIInChI=1S/C11H7N5O3S/c17-16(18)7-3-4-9(12-6-7)20-11-13-10(14-15-11)8-2-1-5-19-8/h1-6H,(H,13,14,15)
InChIKeyOBEVEYBVNHKUSD-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.52
Rot. Bonds4

About 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 1090738) has the molecular formula C11H7N5O3S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID1090738
Molecular FormulaC11H7N5O3S
Molecular Weight289.28 g/mol
Exact Mass289.03
IUPAC Name2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccco3)n2)nc1
InChIInChI=1S/C11H7N5O3S/c17-16(18)7-3-4-9(12-6-7)20-11-13-10(14-15-11)8-2-1-5-19-8/h1-6H,(H,13,14,15)
InChIKeyOBEVEYBVNHKUSD-UHFFFAOYSA-N
XLogP2.52
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 1090738) is 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccco3)n2)nc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is OBEVEYBVNHKUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3S/c17-16(18)7-3-4-9(12-6-7)20-11-13-10(14-15-11)8-2-1-5-19-8/h1-6H,(H,13,14,15).
What are the key properties of 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 289.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 1090738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).