methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride

C7H11ClN4O2 — CID 75480790

IUPACmethyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(C2CNC2)nn1.Cl
InChIInChI=1S/C7H10N4O2.ClH/c1-13-7(12)6-4-11(10-9-6)5-2-8-3-5;/h4-5,8H,2-3H2,1H3;1H
InChIKeyUFXUHRFNUMHUPF-UHFFFAOYSA-N
MW218.64 g/mol
LogP-0.37
Rot. Bonds2

About methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride

methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride (PubChem CID 75480790) has the molecular formula C7H11ClN4O2 and a molecular weight of 218.64 g/mol. Its IUPAC name is methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride
PubChem CID75480790
Molecular FormulaC7H11ClN4O2
Molecular Weight218.64 g/mol
Exact Mass218.06
IUPAC Namemethyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(C2CNC2)nn1.Cl
InChIInChI=1S/C7H10N4O2.ClH/c1-13-7(12)6-4-11(10-9-6)5-2-8-3-5;/h4-5,8H,2-3H2,1H3;1H
InChIKeyUFXUHRFNUMHUPF-UHFFFAOYSA-N
XLogP-0.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride (CID 75480790) is methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride is COC(=O)c1cn(C2CNC2)nn1.Cl.
What is the InChIKey of methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride?
The InChIKey is UFXUHRFNUMHUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2.ClH/c1-13-7(12)6-4-11(10-9-6)5-2-8-3-5;/h4-5,8H,2-3H2,1H3;1H.
What are the key properties of methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride?
methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride has a molecular weight of 218.64 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(azetidin-3-yl)triazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 75480790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).