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

C11H13N5O2S — CID 2743199

IUPAC2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCC(C)(C)c1nc(Sc2ccc([N+](=O)[O-])cn2)n[nH]1
InChIInChI=1S/C11H13N5O2S/c1-11(2,3)9-13-10(15-14-9)19-8-5-4-7(6-12-8)16(17)18/h4-6H,1-3H3,(H,13,14,15)
InChIKeyHEZCBVIZLLELOO-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.56
Rot. Bonds3

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

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (PubChem CID 2743199) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
PubChem CID2743199
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCC(C)(C)c1nc(Sc2ccc([N+](=O)[O-])cn2)n[nH]1
InChIInChI=1S/C11H13N5O2S/c1-11(2,3)9-13-10(15-14-9)19-8-5-4-7(6-12-8)16(17)18/h4-6H,1-3H3,(H,13,14,15)
InChIKeyHEZCBVIZLLELOO-UHFFFAOYSA-N
XLogP2.56
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.56
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 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (CID 2743199) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is CC(C)(C)c1nc(Sc2ccc([N+](=O)[O-])cn2)n[nH]1.
What is the InChIKey of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The InChIKey is HEZCBVIZLLELOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-11(2,3)9-13-10(15-14-9)19-8-5-4-7(6-12-8)16(17)18/h4-6H,1-3H3,(H,13,14,15).
What are the key properties of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine has a molecular weight of 279.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is sourced from PubChem (CID 2743199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).