ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate

C12H21N5O2 — CID 103884572

IUPACethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ncn(C)n2)CC1
InChIInChI=1S/C12H21N5O2/c1-3-19-12(18)17-6-4-10(5-7-17)13-8-11-14-9-16(2)15-11/h9-10,13H,3-8H2,1-2H3
InChIKeyPWECACRJIITWGF-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.53
Rot. Bonds4

About ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate

ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate (PubChem CID 103884572) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate
PubChem CID103884572
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nameethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ncn(C)n2)CC1
InChIInChI=1S/C12H21N5O2/c1-3-19-12(18)17-6-4-10(5-7-17)13-8-11-14-9-16(2)15-11/h9-10,13H,3-8H2,1-2H3
InChIKeyPWECACRJIITWGF-UHFFFAOYSA-N
XLogP0.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(5-methylpyrazin-2-yl)methylamino]piperidine-1-carboxylate
CID 62847535
ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate
CID 54884832
ethyl 4-[(2,6-dimethylphenyl)methylamino]piperidine-1-carboxylate
CID 81318643
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
ethyl 4-[(1,5-dimethylindazol-3-yl)methylamino]piperidine-1-carboxylate
CID 50951872
ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]piperidine-1-carboxylate
CID 60972700
ethyl 4-[(4-amino-1-methylpyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103077884
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
4-(2-methylbutan-2-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 103884490
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 103884508

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate (CID 103884572) is ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2ncn(C)n2)CC1.
What is the InChIKey of ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is PWECACRJIITWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-19-12(18)17-6-4-10(5-7-17)13-8-11-14-9-16(2)15-11/h9-10,13H,3-8H2,1-2H3.
What are the key properties of ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate?
ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 103884572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).