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

C12H8N6O2S — CID 1298255

IUPAC5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1
InChIInChI=1S/C12H8N6O2S/c19-18(20)9-1-2-10(14-7-9)21-12-15-11(16-17-12)8-3-5-13-6-4-8/h1-7H,(H,15,16,17)
InChIKeyYDPRKVRSNOCYST-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.32
Rot. Bonds4

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

5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine (PubChem CID 1298255) has the molecular formula C12H8N6O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
PubChem CID1298255
Molecular FormulaC12H8N6O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESO=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1
InChIInChI=1S/C12H8N6O2S/c19-18(20)9-1-2-10(14-7-9)21-12-15-11(16-17-12)8-3-5-13-6-4-8/h1-7H,(H,15,16,17)
InChIKeyYDPRKVRSNOCYST-UHFFFAOYSA-N
XLogP2.32
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.32
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 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine (CID 1298255) is 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine.
What is the SMILES notation for 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine is O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1.
What is the InChIKey of 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The InChIKey is YDPRKVRSNOCYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2S/c19-18(20)9-1-2-10(14-7-9)21-12-15-11(16-17-12)8-3-5-13-6-4-8/h1-7H,(H,15,16,17).
What are the key properties of 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine has a molecular weight of 300.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 1298255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).