methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride

C9H15ClN4O2 — CID 136575910

IUPACmethyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CC2CCCN2)nn1.Cl
InChIInChI=1S/C9H14N4O2.ClH/c1-15-9(14)8-6-13(12-11-8)5-7-3-2-4-10-7;/h6-7,10H,2-5H2,1H3;1H
InChIKeyYPLRTFHADKFOPX-UHFFFAOYSA-N
MW246.70 g/mol
LogP0.24
Rot. Bonds3

About methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride

methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride (PubChem CID 136575910) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride
PubChem CID136575910
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Namemethyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CC2CCCN2)nn1.Cl
InChIInChI=1S/C9H14N4O2.ClH/c1-15-9(14)8-6-13(12-11-8)5-7-3-2-4-10-7;/h6-7,10H,2-5H2,1H3;1H
InChIKeyYPLRTFHADKFOPX-UHFFFAOYSA-N
XLogP0.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride (CID 136575910) is methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride is COC(=O)c1cn(CC2CCCN2)nn1.Cl.
What is the InChIKey of methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride?
The InChIKey is YPLRTFHADKFOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2.ClH/c1-15-9(14)8-6-13(12-11-8)5-7-3-2-4-10-7;/h6-7,10H,2-5H2,1H3;1H.
What are the key properties of methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride?
methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride has a molecular weight of 246.70 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(pyrrolidin-2-ylmethyl)triazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 136575910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).