methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride

C7H12Cl2N4O2 — CID 155973264

IUPACmethyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1ncnn1C1CNC1.Cl.Cl
InChIInChI=1S/C7H10N4O2.2ClH/c1-13-7(12)6-9-4-10-11(6)5-2-8-3-5;;/h4-5,8H,2-3H2,1H3;2*1H
InChIKeyOOTQCVSBLGZKGE-UHFFFAOYSA-N
MW255.10 g/mol
LogP0.05
Rot. Bonds2

About methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride

methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride (PubChem CID 155973264) has the molecular formula C7H12Cl2N4O2 and a molecular weight of 255.10 g/mol. Its IUPAC name is methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride
PubChem CID155973264
Molecular FormulaC7H12Cl2N4O2
Molecular Weight255.10 g/mol
Exact Mass254.03
IUPAC Namemethyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1ncnn1C1CNC1.Cl.Cl
InChIInChI=1S/C7H10N4O2.2ClH/c1-13-7(12)6-9-4-10-11(6)5-2-8-3-5;;/h4-5,8H,2-3H2,1H3;2*1H
InChIKeyOOTQCVSBLGZKGE-UHFFFAOYSA-N
XLogP0.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride (CID 155973264) is methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride is COC(=O)c1ncnn1C1CNC1.Cl.Cl.
What is the InChIKey of methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride?
The InChIKey is OOTQCVSBLGZKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2.2ClH/c1-13-7(12)6-9-4-10-11(6)5-2-8-3-5;;/h4-5,8H,2-3H2,1H3;2*1H.
What are the key properties of methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride?
methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride has a molecular weight of 255.10 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-3-yl)-1,2,4-triazole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 155973264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).