ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate

C13H16N6O3 — CID 118721880

IUPACethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)n2nnc3cccnc32)CC1
InChIInChI=1S/C13H16N6O3/c1-2-22-13(21)18-8-6-17(7-9-18)12(20)19-11-10(15-16-19)4-3-5-14-11/h3-5H,2,6-9H2,1H3
InChIKeyVQTGYFFKDTXEAC-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.57
Rot. Bonds1

About ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 118721880) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate
PubChem CID118721880
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Nameethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)n2nnc3cccnc32)CC1
InChIInChI=1S/C13H16N6O3/c1-2-22-13(21)18-8-6-17(7-9-18)12(20)19-11-10(15-16-19)4-3-5-14-11/h3-5H,2,6-9H2,1H3
InChIKeyVQTGYFFKDTXEAC-UHFFFAOYSA-N
XLogP0.57
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate (CID 118721880) is ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)n2nnc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is VQTGYFFKDTXEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-2-22-13(21)18-8-6-17(7-9-18)12(20)19-11-10(15-16-19)4-3-5-14-11/h3-5H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(triazolo[4,5-b]pyridine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 118721880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).