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

C11H13N5O2S — CID 2804862

IUPAC2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCC(C)(C)n1cnnc1Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N5O2S/c1-11(2,3)15-7-13-14-10(15)19-9-5-4-8(6-12-9)16(17)18/h4-7H,1-3H3
InChIKeyYXZRSTJKFJXNQB-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.49
Rot. Bonds3

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

2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (PubChem CID 2804862) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
PubChem CID2804862
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCC(C)(C)n1cnnc1Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N5O2S/c1-11(2,3)15-7-13-14-10(15)19-9-5-4-8(6-12-9)16(17)18/h4-7H,1-3H3
InChIKeyYXZRSTJKFJXNQB-UHFFFAOYSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
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-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (CID 2804862) is 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is CC(C)(C)n1cnnc1Sc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The InChIKey is YXZRSTJKFJXNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-11(2,3)15-7-13-14-10(15)19-9-5-4-8(6-12-9)16(17)18/h4-7H,1-3H3.
What are the key properties of 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine has a molecular weight of 279.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is sourced from PubChem (CID 2804862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).