methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate

C10H16N4O2 — CID 105481943

IUPACmethyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CC2CCCCN2)n1
InChIInChI=1S/C10H16N4O2/c1-16-10(15)9-12-8(13-14-9)6-7-4-2-3-5-11-7/h7,11H,2-6H2,1H3,(H,12,13,14)
InChIKeyZYCWXHWXYCNUDY-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.28
Rot. Bonds3

About methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate

methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 105481943) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID105481943
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Namemethyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CC2CCCCN2)n1
InChIInChI=1S/C10H16N4O2/c1-16-10(15)9-12-8(13-14-9)6-7-4-2-3-5-11-7/h7,11H,2-6H2,1H3,(H,12,13,14)
InChIKeyZYCWXHWXYCNUDY-UHFFFAOYSA-N
XLogP0.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate
CID 105434404
5-ethyl-N-(2-pyrrolidin-2-ylethyl)-1H-1,2,4-triazole-3-carboxamide
CID 114793921
methyl 2-(piperidin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 117130008
3-chloro-5-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole
CID 84660804
methyl 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carboxylate
CID 105463941
methyl 4-methyl-6-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidine-2-carboxylate
CID 106618710
N-cyclopropyl-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 106599359
methyl 6-hydroxy-3-(piperidin-2-ylmethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 117253578
methyl 2-(azocan-2-yl)acetate
CID 86040521
ethane;methyl 2-piperidin-2-ylacetate
CID 168986004
N-ethyl-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 106609199
methyl 1-(piperidin-2-ylmethyl)pyrazole-4-carboxylate
CID 84735437

Frequently Asked Questions

What is the IUPAC name of methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate (CID 105481943) is methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate is COC(=O)c1n[nH]c(CC2CCCCN2)n1.
What is the InChIKey of methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is ZYCWXHWXYCNUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-16-10(15)9-12-8(13-14-9)6-7-4-2-3-5-11-7/h7,11H,2-6H2,1H3,(H,12,13,14).
What are the key properties of methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate?
methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(piperidin-2-ylmethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 105481943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).