ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate

C9H13N5O3 — CID 107440871

IUPACethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CNC(=O)CN2)n1
InChIInChI=1S/C9H13N5O3/c1-2-17-9(16)8-12-7(13-14-8)5-3-11-6(15)4-10-5/h5,10H,2-4H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyIMABMPONGCMYLW-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.26
Rot. Bonds3

About ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 107440871) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID107440871
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Nameethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CNC(=O)CN2)n1
InChIInChI=1S/C9H13N5O3/c1-2-17-9(16)8-12-7(13-14-8)5-3-11-6(15)4-10-5/h5,10H,2-4H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyIMABMPONGCMYLW-UHFFFAOYSA-N
XLogP-1.26
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate
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ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 114426865
ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate
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ethyl 5-(3-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
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ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride
CID 138041578
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 97039094
ethyl 2-[cyclopropyl-(5-oxopiperazine-2-carbonyl)amino]acetate
CID 107435393
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
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CID 79790570

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate (CID 107440871) is ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CNC(=O)CN2)n1.
What is the InChIKey of ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is IMABMPONGCMYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-2-17-9(16)8-12-7(13-14-8)5-3-11-6(15)4-10-5/h5,10H,2-4H2,1H3,(H,11,15)(H,12,13,14).
What are the key properties of ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 239.23 g/mol, XLogP of -1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 107440871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).