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

C9H16N4O2 — CID 79790570

IUPACethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)(N)CC)n1
InChIInChI=1S/C9H16N4O2/c1-4-9(3,10)8-11-6(12-13-8)7(14)15-5-2/h4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyCDFFOCKDIYFDJE-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.57
Rot. Bonds4

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

ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 79790570) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID79790570
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nameethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)(N)CC)n1
InChIInChI=1S/C9H16N4O2/c1-4-9(3,10)8-11-6(12-13-8)7(14)15-5-2/h4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyCDFFOCKDIYFDJE-UHFFFAOYSA-N
XLogP0.57
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate
CID 66288000
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-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-3-carboxylate
CID 66289868
ethyl 5-(2-amino-1-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 66290073
ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate
CID 107567893
ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate
CID 79316412
ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 66288828
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 97039094
ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate
CID 107858351
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
CID 79200370
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate (CID 79790570) is ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(C)(N)CC)n1.
What is the InChIKey of ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is CDFFOCKDIYFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-4-9(3,10)8-11-6(12-13-8)7(14)15-5-2/h4-5,10H2,1-3H3,(H,11,12,13).
What are the key properties of ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 79790570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).