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

C10H18N4O2 — CID 66289044

IUPACethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCCC(CN)c1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C10H18N4O2/c1-3-5-7(6-11)8-12-9(14-13-8)10(15)16-4-2/h7H,3-6,11H2,1-2H3,(H,12,13,14)
InChIKeyHIHHJAAKUOXMLQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.82
Rot. Bonds6

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

ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 66289044) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID66289044
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nameethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCCC(CN)c1nc(C(=O)OCC)n[nH]1
InChIInChI=1S/C10H18N4O2/c1-3-5-7(6-11)8-12-9(14-13-8)10(15)16-4-2/h7H,3-6,11H2,1-2H3,(H,12,13,14)
InChIKeyHIHHJAAKUOXMLQ-UHFFFAOYSA-N
XLogP0.82
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate (CID 66289044) is ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate is CCCC(CN)c1nc(C(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is HIHHJAAKUOXMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-3-5-7(6-11)8-12-9(14-13-8)10(15)16-4-2/h7H,3-6,11H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 66289044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).