ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate

C11H17N5O3 — CID 55115282

IUPACethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C11H17N5O3/c1-2-19-10(18)7-3-5-16(6-4-7)9(17)8-13-11(12)15-14-8/h7H,2-6H2,1H3,(H3,12,13,14,15)
InChIKeyQPTCJYDWSSWPIF-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.20
Rot. Bonds3

About ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate

ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate (PubChem CID 55115282) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate
PubChem CID55115282
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Nameethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C11H17N5O3/c1-2-19-10(18)7-3-5-16(6-4-7)9(17)8-13-11(12)15-14-8/h7H,2-6H2,1H3,(H3,12,13,14,15)
InChIKeyQPTCJYDWSSWPIF-UHFFFAOYSA-N
XLogP-0.20
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate (CID 55115282) is ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nc(N)n[nH]2)CC1.
What is the InChIKey of ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
The InChIKey is QPTCJYDWSSWPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-2-19-10(18)7-3-5-16(6-4-7)9(17)8-13-11(12)15-14-8/h7H,2-6H2,1H3,(H3,12,13,14,15).
What are the key properties of ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate has a molecular weight of 267.29 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55115282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).