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

C9H16N4O2 — CID 107567893

IUPACethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCC[C@H](N)c1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C9H16N4O2/c1-3-5-6(10)7-11-8(13-12-7)9(14)15-4-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)/t6-/m0/s1
InChIKeyODXWHZBPTUVRNX-LURJTMIESA-N
MW212.25 g/mol
LogP0.78
Rot. Bonds5

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

ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 107567893) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID107567893
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nameethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCC[C@H](N)c1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C9H16N4O2/c1-3-5-6(10)7-11-8(13-12-7)9(14)15-4-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)/t6-/m0/s1
InChIKeyODXWHZBPTUVRNX-LURJTMIESA-N
XLogP0.78
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate
CID 104910690
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 97039094
ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 66289044
ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate
CID 66288000
ethyl 5-(2-amino-1-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 66290073
ethyl 5-[1-(ethylamino)propan-2-yl]-1H-1,2,4-triazole-3-carboxylate
CID 66288210
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate
CID 165462436
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
CID 79200370
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 105434405
ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 79790570

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate (CID 107567893) is ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate is CCC[C@H](N)c1nc(C(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is ODXWHZBPTUVRNX-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N4O2/c1-3-5-6(10)7-11-8(13-12-7)9(14)15-4-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)/t6-/m0/s1.
What are the key properties of ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 107567893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).