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

C9H7N5O4S — CID 114046882

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncc([N+](=O)[O-])cc2C(=O)O)n[nH]1
InChIInChI=1S/C9H7N5O4S/c1-4-11-9(13-12-4)19-7-6(8(15)16)2-5(3-10-7)14(17)18/h2-3H,1H3,(H,15,16)(H,11,12,13)
InChIKeyJIRNSGIEMJRBFI-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.27
Rot. Bonds4

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (PubChem CID 114046882) has the molecular formula C9H7N5O4S and a molecular weight of 281.25 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
PubChem CID114046882
Molecular FormulaC9H7N5O4S
Molecular Weight281.25 g/mol
Exact Mass281.02
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncc([N+](=O)[O-])cc2C(=O)O)n[nH]1
InChIInChI=1S/C9H7N5O4S/c1-4-11-9(13-12-4)19-7-6(8(15)16)2-5(3-10-7)14(17)18/h2-3H,1H3,(H,15,16)(H,11,12,13)
InChIKeyJIRNSGIEMJRBFI-UHFFFAOYSA-N
XLogP1.27
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
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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Related Compounds

5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 62000235
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 136726964
5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxamide
CID 61359981
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 114046890
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
3-bromo-5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 105368449
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708487
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
3-bromo-5-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 114837975
ethane;5-nitro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 143070523

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid (CID 114046882) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is Cc1nc(Sc2ncc([N+](=O)[O-])cc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
The InChIKey is JIRNSGIEMJRBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4S/c1-4-11-9(13-12-4)19-7-6(8(15)16)2-5(3-10-7)14(17)18/h2-3H,1H3,(H,15,16)(H,11,12,13).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid has a molecular weight of 281.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114046882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).