5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine

C13H9N5O2S — CID 716982

IUPAC5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1
InChIInChI=1S/C13H9N5O2S/c19-18(20)10-6-7-11(14-8-10)21-13-15-12(16-17-13)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)
InChIKeyLKVAWRWPFQPZAP-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.93
Rot. Bonds4

About 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine

5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine (PubChem CID 716982) has the molecular formula C13H9N5O2S and a molecular weight of 299.32 g/mol. Its IUPAC name is 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
PubChem CID716982
Molecular FormulaC13H9N5O2S
Molecular Weight299.32 g/mol
Exact Mass299.05
IUPAC Name5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1
InChIInChI=1S/C13H9N5O2S/c19-18(20)10-6-7-11(14-8-10)21-13-15-12(16-17-13)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)
InChIKeyLKVAWRWPFQPZAP-UHFFFAOYSA-N
XLogP2.93
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine (CID 716982) is 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine.
What is the SMILES notation for 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine is O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1.
What is the InChIKey of 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The InChIKey is LKVAWRWPFQPZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S/c19-18(20)10-6-7-11(14-8-10)21-13-15-12(16-17-13)9-4-2-1-3-5-9/h1-8H,(H,15,16,17).
What are the key properties of 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine has a molecular weight of 299.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 716982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).