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

C8H12N4O2 — CID 79316412

IUPACethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CNC2)n1
InChIInChI=1S/C8H12N4O2/c1-2-14-8(13)7-10-6(11-12-7)5-3-9-4-5/h5,9H,2-4H2,1H3,(H,10,11,12)
InChIKeyUDIQGFZHALFBFA-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.33
Rot. Bonds3

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

ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 79316412) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID79316412
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Nameethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CNC2)n1
InChIInChI=1S/C8H12N4O2/c1-2-14-8(13)7-10-6(11-12-7)5-3-9-4-5/h5,9H,2-4H2,1H3,(H,10,11,12)
InChIKeyUDIQGFZHALFBFA-UHFFFAOYSA-N
XLogP-0.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate
CID 104911703
ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate
CID 81100269
ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride
CID 138041578
ethyl 5-(5-oxopiperazin-2-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-(3-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 107072644
ethyl 5-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
CID 120905540
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
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 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
CID 100668226
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 83137629

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate (CID 79316412) is ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CNC2)n1.
What is the InChIKey of ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is UDIQGFZHALFBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-2-14-8(13)7-10-6(11-12-7)5-3-9-4-5/h5,9H,2-4H2,1H3,(H,10,11,12).
What are the key properties of ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 79316412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).