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

C7H12N4O2 — CID 10513155

IUPACethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCN)n1
InChIInChI=1S/C7H12N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-4,8H2,1H3,(H,9,10,11)
InChIKeyJLKLEKFSPFWBPL-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.52
Rot. Bonds4

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

ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 10513155) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID10513155
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCN)n1
InChIInChI=1S/C7H12N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-4,8H2,1H3,(H,9,10,11)
InChIKeyJLKLEKFSPFWBPL-UHFFFAOYSA-N
XLogP-0.52
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 66288828
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
CID 79200370
ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 103212096
ethyl 5-(2-amino-1-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 66290073
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 83137629
ethyl 5-(2-ethylidene-4-fluoropent-3-enyl)-1H-1,2,4-triazole-3-carboxylate
CID 123878643
ethyl 5-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate
CID 66289868
ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 66289044
ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 79790570
ethyl 5-[(2-fluoro-5-phenylphenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 157020899

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate (CID 10513155) is ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CCN)n1.
What is the InChIKey of ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is JLKLEKFSPFWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-13-7(12)6-9-5(3-4-8)10-11-6/h2-4,8H2,1H3,(H,9,10,11).
What are the key properties of ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 184.20 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 10513155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).