methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate

C12H20N6O3 — CID 91763287

IUPACmethyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCCc1nc(N)n[nH]1
InChIInChI=1S/C12H20N6O3/c1-21-12(20)18-7-3-2-4-8(18)10(19)14-6-5-9-15-11(13)17-16-9/h8H,2-7H2,1H3,(H,14,19)(H3,13,15,16,17)
InChIKeyPXYLNJWGPFIUSR-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.33
Rot. Bonds4

About methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate

methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 91763287) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID91763287
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Namemethyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCCc1nc(N)n[nH]1
InChIInChI=1S/C12H20N6O3/c1-21-12(20)18-7-3-2-4-8(18)10(19)14-6-5-9-15-11(13)17-16-9/h8H,2-7H2,1H3,(H,14,19)(H3,13,15,16,17)
InChIKeyPXYLNJWGPFIUSR-UHFFFAOYSA-N
XLogP-0.33
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 137148249
methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 90651139
methyl 2-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 91784960
(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 125445372
methyl (2R)-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 95598034
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
CID 118782726
4-(1-acetylpiperidin-4-yl)oxy-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-methoxybenzamide
CID 72912652
methyl 2-(2-chloroacetyl)azepane-1-carboxylate
CID 104701440
methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 91786063
1-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]urea
CID 72935982
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
N-[[1-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]piperidin-4-yl]methyl]acetamide
CID 70740517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate (CID 91763287) is methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)NCCc1nc(N)n[nH]1.
What is the InChIKey of methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is PXYLNJWGPFIUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-21-12(20)18-7-3-2-4-8(18)10(19)14-6-5-9-15-11(13)17-16-9/h8H,2-7H2,1H3,(H,14,19)(H3,13,15,16,17).
What are the key properties of methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate?
methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 296.33 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91763287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).