4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid

C13H14N4O2S — CID 105362291

IUPAC4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCCc1nnc(Sc2ccnc(C(=O)O)c2)nc1CC
InChIInChI=1S/C13H14N4O2S/c1-3-9-10(4-2)16-17-13(15-9)20-8-5-6-14-11(7-8)12(18)19/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyGLKSISONADLWNG-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.24
Rot. Bonds5

About 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid

4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 105362291) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID105362291
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCCc1nnc(Sc2ccnc(C(=O)O)c2)nc1CC
InChIInChI=1S/C13H14N4O2S/c1-3-9-10(4-2)16-17-13(15-9)20-8-5-6-14-11(7-8)12(18)19/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyGLKSISONADLWNG-UHFFFAOYSA-N
XLogP2.24
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid (CID 105362291) is 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid is CCc1nnc(Sc2ccnc(C(=O)O)c2)nc1CC.
What is the InChIKey of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is GLKSISONADLWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-3-9-10(4-2)16-17-13(15-9)20-8-5-6-14-11(7-8)12(18)19/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 290.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 105362291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).