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

C9H7BrN4O2S — CID 62000235

IUPAC5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncc(Br)cc2C(=O)O)n[nH]1
InChIInChI=1S/C9H7BrN4O2S/c1-4-12-9(14-13-4)17-7-6(8(15)16)2-5(10)3-11-7/h2-3H,1H3,(H,15,16)(H,12,13,14)
InChIKeyZERLPJYSCZOIIB-UHFFFAOYSA-N
MW315.15 g/mol
LogP2.12
Rot. Bonds3

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

5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 62000235) has the molecular formula C9H7BrN4O2S and a molecular weight of 315.15 g/mol. Its IUPAC name is 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID62000235
Molecular FormulaC9H7BrN4O2S
Molecular Weight315.15 g/mol
Exact Mass313.95
IUPAC Name5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncc(Br)cc2C(=O)O)n[nH]1
InChIInChI=1S/C9H7BrN4O2S/c1-4-12-9(14-13-4)17-7-6(8(15)16)2-5(10)3-11-7/h2-3H,1H3,(H,15,16)(H,12,13,14)
InChIKeyZERLPJYSCZOIIB-UHFFFAOYSA-N
XLogP2.12
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]nicotinic acid
CID 15943011
3-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 105382803
5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 108067577
5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 108067627
5-Fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 108067672
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid
CID 114034581
2-((1H-1,2,4-Triazol-3-yl)thio)nicotinic acid
CID 15141768
2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
CID 3797860
2-[(1-Propyltetrazol-5-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 8003369
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]nicotinic acid
CID 15943010
6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 28401359
5-chloro-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 28401363

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (CID 62000235) is 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is Cc1nc(Sc2ncc(Br)cc2C(=O)O)n[nH]1.
What is the InChIKey of 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is ZERLPJYSCZOIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O2S/c1-4-12-9(14-13-4)17-7-6(8(15)16)2-5(10)3-11-7/h2-3H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 315.15 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 62000235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).