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

C10H10N4O3S — CID 60702126

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCCn1c(Sc2ncccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H10N4O3S/c1-2-14-9(17)12-13-10(14)18-7-6(8(15)16)4-3-5-11-7/h3-5H,2H2,1H3,(H,12,17)(H,15,16)
InChIKeyDVPYOCBQLOHOHK-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.84
Rot. Bonds4

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

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 60702126) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID60702126
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESCCn1c(Sc2ncccc2C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H10N4O3S/c1-2-14-9(17)12-13-10(14)18-7-6(8(15)16)4-3-5-11-7/h3-5H,2H2,1H3,(H,12,17)(H,15,16)
InChIKeyDVPYOCBQLOHOHK-UHFFFAOYSA-N
XLogP0.84
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (CID 60702126) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is CCn1c(Sc2ncccc2C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is DVPYOCBQLOHOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-2-14-9(17)12-13-10(14)18-7-6(8(15)16)4-3-5-11-7/h3-5H,2H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 60702126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).