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

C9H8N4O2S — CID 15943011

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncccc2C(=O)O)n[nH]1
InChIInChI=1S/C9H8N4O2S/c1-5-11-9(13-12-5)16-7-6(8(14)15)3-2-4-10-7/h2-4H,1H3,(H,14,15)(H,11,12,13)
InChIKeyZCNFAAGMHFEFCF-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.36
Rot. Bonds3

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 15943011) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID15943011
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncccc2C(=O)O)n[nH]1
InChIInChI=1S/C9H8N4O2S/c1-5-11-9(13-12-5)16-7-6(8(14)15)3-2-4-10-7/h2-4H,1H3,(H,14,15)(H,11,12,13)
InChIKeyZCNFAAGMHFEFCF-UHFFFAOYSA-N
XLogP1.36
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1H-1,2,4-triazol-3-yl)pyridine-3-carboxylic acid
CID 137698671
2-(((1-Methyl-1h-imidazol-2-yl)methyl)thio)nicotinic acid
CID 8006541
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79880065
2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79880172
3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid
CID 105382753
3-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 105382803
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 107304551
5-Fluoro-2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carboxylic acid
CID 108067575
5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 108067577
5-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-3-carboxylic acid
CID 108067588
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-5-fluoropyridine-3-carboxylic acid
CID 108067589
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 108067590

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (CID 15943011) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is Cc1nc(Sc2ncccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is ZCNFAAGMHFEFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-5-11-9(13-12-5)16-7-6(8(14)15)3-2-4-10-7/h2-4H,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 236.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 15943011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).