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

C8H7N5O2S — CID 15141761

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCn1cnc(Sc2ccc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C8H7N5O2S/c1-12-5-10-8(11-12)16-7-3-2-6(4-9-7)13(14)15/h2-5H,1H3
InChIKeyDOZNZEJCTWQAJB-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.27
Rot. Bonds3

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

2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (PubChem CID 15141761) has the molecular formula C8H7N5O2S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
PubChem CID15141761
Molecular FormulaC8H7N5O2S
Molecular Weight237.24 g/mol
Exact Mass237.03
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESCn1cnc(Sc2ccc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C8H7N5O2S/c1-12-5-10-8(11-12)16-7-3-2-6(4-9-7)13(14)15/h2-5H,1H3
InChIKeyDOZNZEJCTWQAJB-UHFFFAOYSA-N
XLogP1.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.27
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-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (CID 15141761) is 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is Cn1cnc(Sc2ccc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The InChIKey is DOZNZEJCTWQAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2S/c1-12-5-10-8(11-12)16-7-3-2-6(4-9-7)13(14)15/h2-5H,1H3.
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine has a molecular weight of 237.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is sourced from PubChem (CID 15141761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).