ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate

C12H21N5O2S — CID 50962383

IUPACethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCSc2cn[nH]n2)CC1
InChIInChI=1S/C12H21N5O2S/c1-2-19-12(18)17-6-3-10(4-7-17)13-5-8-20-11-9-14-16-15-11/h9-10,13H,2-8H2,1H3,(H,14,15,16)
InChIKeySVAGBKNSDTVHHE-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.11
Rot. Bonds6

About ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate

ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate (PubChem CID 50962383) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate
PubChem CID50962383
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Nameethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCCSc2cn[nH]n2)CC1
InChIInChI=1S/C12H21N5O2S/c1-2-19-12(18)17-6-3-10(4-7-17)13-5-8-20-11-9-14-16-15-11/h9-10,13H,2-8H2,1H3,(H,14,15,16)
InChIKeySVAGBKNSDTVHHE-UHFFFAOYSA-N
XLogP1.11
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 43226799
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CID 43768044
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ethyl 4-[(5-methylpyrazin-2-yl)methylamino]piperidine-1-carboxylate
CID 62847535
ethyl 4-[2-(1,3-benzothiazol-2-yl)ethylamino]piperidine-1-carboxylate
CID 57059005
1-[2-oxo-2-[2-(2H-triazol-4-ylsulfanyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 70733358
ethyl 4-(2-propoxyethylamino)piperidine-1-carboxylate
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CID 83117025
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CID 109017486

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate (CID 50962383) is ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCCSc2cn[nH]n2)CC1.
What is the InChIKey of ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate?
The InChIKey is SVAGBKNSDTVHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-2-19-12(18)17-6-3-10(4-7-17)13-5-8-20-11-9-14-16-15-11/h9-10,13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate?
ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2H-triazol-4-ylsulfanyl)ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 50962383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).