ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate

C15H20N6O3 — CID 23224201

IUPACethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccn2)C(n2c(C)n[nH]c2=O)C1
InChIInChI=1S/C15H20N6O3/c1-3-24-15(23)19-8-9-20(12-6-4-5-7-16-12)13(10-19)21-11(2)17-18-14(21)22/h4-7,13H,3,8-10H2,1-2H3,(H,18,22)
InChIKeyPFHYNLQPCHXTFC-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.75
Rot. Bonds3

About ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate

ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 23224201) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID23224201
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Nameethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccn2)C(n2c(C)n[nH]c2=O)C1
InChIInChI=1S/C15H20N6O3/c1-3-24-15(23)19-8-9-20(12-6-4-5-7-16-12)13(10-19)21-11(2)17-18-14(21)22/h4-7,13H,3,8-10H2,1-2H3,(H,18,22)
InChIKeyPFHYNLQPCHXTFC-UHFFFAOYSA-N
XLogP0.75
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate with MolForge

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Related Compounds

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CID 112897882

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate (CID 23224201) is ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccccn2)C(n2c(C)n[nH]c2=O)C1.
What is the InChIKey of ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is PFHYNLQPCHXTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-3-24-15(23)19-8-9-20(12-6-4-5-7-16-12)13(10-19)21-11(2)17-18-14(21)22/h4-7,13H,3,8-10H2,1-2H3,(H,18,22).
What are the key properties of ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate?
ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 23224201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).