2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate

C13H16N4O3S — CID 3797860

IUPAC2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc(Sc2n[nH]c(C)n2)nc1
InChIInChI=1S/C13H16N4O3S/c1-3-19-6-7-20-12(18)10-4-5-11(14-8-10)21-13-15-9(2)16-17-13/h4-5,8H,3,6-7H2,1-2H3,(H,15,16,17)
InChIKeyMHMXXUVIVIPRRG-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.85
Rot. Bonds7

About 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate

2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate (PubChem CID 3797860) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
PubChem CID3797860
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc(Sc2n[nH]c(C)n2)nc1
InChIInChI=1S/C13H16N4O3S/c1-3-19-6-7-20-12(18)10-4-5-11(14-8-10)21-13-15-9(2)16-17-13/h4-5,8H,3,6-7H2,1-2H3,(H,15,16,17)
InChIKeyMHMXXUVIVIPRRG-UHFFFAOYSA-N
XLogP1.85
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
The IUPAC name of 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate (CID 3797860) is 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate is CCOCCOC(=O)c1ccc(Sc2n[nH]c(C)n2)nc1.
What is the InChIKey of 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
The InChIKey is MHMXXUVIVIPRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-19-6-7-20-12(18)10-4-5-11(14-8-10)21-13-15-9(2)16-17-13/h4-5,8H,3,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 3797860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).