ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate

C15H15N5O2S — CID 32800632

IUPACethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nc3nc(C)cc(C)n3n2)nc1
InChIInChI=1S/C15H15N5O2S/c1-4-22-13(21)11-5-6-12(16-8-11)23-15-18-14-17-9(2)7-10(3)20(14)19-15/h5-8H,4H2,1-3H3
InChIKeyVJJYUYBAWITNEC-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.46
Rot. Bonds4

About ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate

ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate (PubChem CID 32800632) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate
PubChem CID32800632
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Nameethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Sc2nc3nc(C)cc(C)n3n2)nc1
InChIInChI=1S/C15H15N5O2S/c1-4-22-13(21)11-5-6-12(16-8-11)23-15-18-14-17-9(2)7-10(3)20(14)19-15/h5-8H,4H2,1-3H3
InChIKeyVJJYUYBAWITNEC-UHFFFAOYSA-N
XLogP2.46
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 2587145
ethyl 6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate
CID 136919468
ethyl N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]carbamate
CID 2438209
ethyl 6-pyrazin-2-ylsulfanylpyridine-3-carboxylate
CID 114075140
ethyl 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821294
ethyl 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49311994
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4821181
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 47393944
ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate
CID 103613537

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate (CID 32800632) is ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(Sc2nc3nc(C)cc(C)n3n2)nc1.
What is the InChIKey of ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate?
The InChIKey is VJJYUYBAWITNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-4-22-13(21)11-5-6-12(16-8-11)23-15-18-14-17-9(2)7-10(3)20(14)19-15/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate?
ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 32800632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).