methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride

C9H16Cl2N4O2 — CID 155973261

IUPACmethyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1ncnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C9H14N4O2.2ClH/c1-15-9(14)8-11-6-12-13(8)7-2-4-10-5-3-7;;/h6-7,10H,2-5H2,1H3;2*1H
InChIKeyJEZMGKPZAFXGER-UHFFFAOYSA-N
MW283.16 g/mol
LogP0.83
Rot. Bonds2

About methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride

methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride (PubChem CID 155973261) has the molecular formula C9H16Cl2N4O2 and a molecular weight of 283.16 g/mol. Its IUPAC name is methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride
PubChem CID155973261
Molecular FormulaC9H16Cl2N4O2
Molecular Weight283.16 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1ncnn1C1CCNCC1.Cl.Cl
InChIInChI=1S/C9H14N4O2.2ClH/c1-15-9(14)8-11-6-12-13(8)7-2-4-10-5-3-7;;/h6-7,10H,2-5H2,1H3;2*1H
InChIKeyJEZMGKPZAFXGER-UHFFFAOYSA-N
XLogP0.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride (CID 155973261) is methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride is COC(=O)c1ncnn1C1CCNCC1.Cl.Cl.
What is the InChIKey of methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
The InChIKey is JEZMGKPZAFXGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2.2ClH/c1-15-9(14)8-11-6-12-13(8)7-2-4-10-5-3-7;;/h6-7,10H,2-5H2,1H3;2*1H.
What are the key properties of methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride has a molecular weight of 283.16 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-piperidin-4-yl-1,2,4-triazole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 155973261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).