2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid

C10H9FN4O2S — CID 114034581

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid
SMILESCc1nnc(Sc2ncc(F)cc2C(=O)O)n1C
InChIInChI=1S/C10H9FN4O2S/c1-5-13-14-10(15(5)2)18-8-7(9(16)17)3-6(11)4-12-8/h3-4H,1-2H3,(H,16,17)
InChIKeyOPORYXADIPSNOH-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.51
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 114034581) has the molecular formula C10H9FN4O2S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid
PubChem CID114034581
Molecular FormulaC10H9FN4O2S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid
SMILESCc1nnc(Sc2ncc(F)cc2C(=O)O)n1C
InChIInChI=1S/C10H9FN4O2S/c1-5-13-14-10(15(5)2)18-8-7(9(16)17)3-6(11)4-12-8/h3-4H,1-2H3,(H,16,17)
InChIKeyOPORYXADIPSNOH-UHFFFAOYSA-N
XLogP1.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]nicotinic acid
CID 15943011
3-Methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid hydrochloride
CID 71757846
5-methyl-6-(5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazin-7-yl)pyridine-3-carboxylic acid
CID 80630877
3-(2-Methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 82058929
2-(4-methyl-4H-1,2,4-triazol-3-yl)pyridine-3-carboxylic acid
CID 145913470
3-Methyl-(1,2,4)triazolo(4,3-a)pyridine-8-carboxylic acid hydrochloride
CID 146075533
2,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 155820696
2-(((1-Methyl-1h-imidazol-2-yl)methyl)thio)nicotinic acid
CID 8006541
3-Cyclopropyl-6-fluoro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 58074679
3-Tert-butyl-6-fluoro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 58074684
6-Fluoro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 58074754
2-(1,2,4-Triazol-1-yl)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 162786471

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid (CID 114034581) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid is Cc1nnc(Sc2ncc(F)cc2C(=O)O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is OPORYXADIPSNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2S/c1-5-13-14-10(15(5)2)18-8-7(9(16)17)3-6(11)4-12-8/h3-4H,1-2H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 114034581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).