ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate

C8H14N4O2 — CID 66288828

IUPACethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCNC)n1
InChIInChI=1S/C8H14N4O2/c1-3-14-8(13)7-10-6(11-12-7)4-5-9-2/h9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyPVKUWJFQXWHHPA-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.26
Rot. Bonds5

About ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 66288828) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID66288828
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nameethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCNC)n1
InChIInChI=1S/C8H14N4O2/c1-3-14-8(13)7-10-6(11-12-7)4-5-9-2/h9H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyPVKUWJFQXWHHPA-UHFFFAOYSA-N
XLogP-0.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate (CID 66288828) is ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CCNC)n1.
What is the InChIKey of ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is PVKUWJFQXWHHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-14-8(13)7-10-6(11-12-7)4-5-9-2/h9H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 198.23 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 66288828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).