ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate

C9H16N4O2 — CID 165462436

IUPACethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate
SMILESCCCC(N)c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C9H16N4O2/c1-3-5-6(10)7-8(12-13-11-7)9(14)15-4-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyKOZDFNJKOKDAFR-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.78
Rot. Bonds5

About ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate

ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate (PubChem CID 165462436) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate
PubChem CID165462436
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nameethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate
SMILESCCCC(N)c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C9H16N4O2/c1-3-5-6(10)7-8(12-13-11-7)9(14)15-4-2/h6H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyKOZDFNJKOKDAFR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate (CID 165462436) is ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate is CCCC(N)c1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate?
The InChIKey is KOZDFNJKOKDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-3-5-6(10)7-8(12-13-11-7)9(14)15-4-2/h6H,3-5,10H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 5-(1-aminobutyl)-2H-triazole-4-carboxylate?
ethyl 5-(1-aminobutyl)-2H-triazole-4-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-(1-aminobutyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165462436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).