ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate

C11H19N5O2 — CID 54884832

IUPACethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ncn[nH]2)CC1
InChIInChI=1S/C11H19N5O2/c1-2-18-11(17)16-5-3-9(4-6-16)12-7-10-13-8-14-15-10/h8-9,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyXYGYMYHKUTXGRC-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.52
Rot. Bonds4

About ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate

ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate (PubChem CID 54884832) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate
PubChem CID54884832
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Nameethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ncn[nH]2)CC1
InChIInChI=1S/C11H19N5O2/c1-2-18-11(17)16-5-3-9(4-6-16)12-7-10-13-8-14-15-10/h8-9,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyXYGYMYHKUTXGRC-UHFFFAOYSA-N
XLogP0.52
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 106282268
ethyl 4-[(5-methylpyrazin-2-yl)methylamino]piperidine-1-carboxylate
CID 62847535
N,N-dimethyl-2-[4-(1H-1,2,4-triazol-5-ylmethylamino)piperidin-1-yl]acetamide
CID 54885071
ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate
CID 103884572
tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate
CID 55205937
N-(1H-1,2,4-triazol-5-ylmethyl)cycloheptanamine
CID 60978223
ethyl 4-[(2,6-dimethylphenyl)methylamino]piperidine-1-carboxylate
CID 81318643
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]piperidine-1-carboxylate
CID 60972700
ethyl 4-(1H-pyrazol-4-ylamino)piperidine-1-carboxylate
CID 43776811
tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate
CID 81462187
ethyl 1-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)pyrrolidine-2-carboxylate
CID 60983590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate (CID 54884832) is ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2ncn[nH]2)CC1.
What is the InChIKey of ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is XYGYMYHKUTXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-2-18-11(17)16-5-3-9(4-6-16)12-7-10-13-8-14-15-10/h8-9,12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate?
ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 253.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 54884832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).