ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate

C12H21N5O2 — CID 106282268

IUPACethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(C)c2ncn[nH]2)CC1
InChIInChI=1S/C12H21N5O2/c1-3-19-12(18)17-6-4-10(5-7-17)15-9(2)11-13-8-14-16-11/h8-10,15H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyIXTOFQTUWKVIRI-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.08
Rot. Bonds4

About ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate

ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate (PubChem CID 106282268) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate
PubChem CID106282268
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nameethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(C)c2ncn[nH]2)CC1
InChIInChI=1S/C12H21N5O2/c1-3-19-12(18)17-6-4-10(5-7-17)15-9(2)11-13-8-14-16-11/h8-10,15H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyIXTOFQTUWKVIRI-UHFFFAOYSA-N
XLogP1.08
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 125445579
ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate
CID 54884832
1-methylsulfonyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
CID 114239296
ethyl 4-[1-(4-iodophenyl)ethylamino]piperidine-1-carboxylate
CID 43766193
1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
CID 106281595
ethyl 4-(3-methylbutan-2-ylamino)piperidine-1-carboxylate
CID 43196751
ethyl 4-(1H-pyrazol-4-ylamino)piperidine-1-carboxylate
CID 43776811
3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 106282338
ethyl 4-[[(2S)-1-hydroxybutan-2-yl]amino]piperidine-1-carboxylate
CID 104980485
ethyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241126
1-N,1-N-dimethyl-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-1,4-dicarboxamide
CID 103716377
ethyl 4-[[(1S)-1-cycloheptylethyl]amino]piperidine-1-carboxylate
CID 81390651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate (CID 106282268) is ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(C)c2ncn[nH]2)CC1.
What is the InChIKey of ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate?
The InChIKey is IXTOFQTUWKVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-19-12(18)17-6-4-10(5-7-17)15-9(2)11-13-8-14-16-11/h8-10,15H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate?
ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 106282268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).