methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate

C11H16N4O3 — CID 114009916

IUPACmethyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2n[nH]c(C)n2)C1
InChIInChI=1S/C11H16N4O3/c1-7-12-9(14-13-7)10(16)15-5-3-4-8(6-15)11(17)18-2/h8H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyTUBJZTNOQMESMC-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.14
Rot. Bonds2

About methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate

methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate (PubChem CID 114009916) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
PubChem CID114009916
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2n[nH]c(C)n2)C1
InChIInChI=1S/C11H16N4O3/c1-7-12-9(14-13-7)10(16)15-5-3-4-8(6-15)11(17)18-2/h8H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyTUBJZTNOQMESMC-UHFFFAOYSA-N
XLogP0.14
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxypiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 102963897
methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate
CID 114009914
methyl 1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 78919715
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 78919443
methyl (3S)-1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 103717921
methyl 1-(4-amino-5-ethyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 115533013
methyl (3S)-1-(1H-indazole-3-carbonyl)piperidine-3-carboxylate
CID 78918912
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
methyl 1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
CID 78919150
methyl (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
CID 78919329
(3R)-1-(5-propyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 81119527

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate (CID 114009916) is methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2n[nH]c(C)n2)C1.
What is the InChIKey of methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is TUBJZTNOQMESMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7-12-9(14-13-7)10(16)15-5-3-4-8(6-15)11(17)18-2/h8H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 114009916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).