methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride

C6H11ClN4O2 — CID 90203152

IUPACmethyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CCN)nn1.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-12-6(11)5-4-10(3-2-7)9-8-5;/h4H,2-3,7H2,1H3;1H
InChIKeyYBIZLUMVLRTTRQ-UHFFFAOYSA-N
MW206.63 g/mol
LogP-0.55
Rot. Bonds3

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

methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride (PubChem CID 90203152) has the molecular formula C6H11ClN4O2 and a molecular weight of 206.63 g/mol. Its IUPAC name is methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
PubChem CID90203152
Molecular FormulaC6H11ClN4O2
Molecular Weight206.63 g/mol
Exact Mass206.06
IUPAC Namemethyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CCN)nn1.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-12-6(11)5-4-10(3-2-7)9-8-5;/h4H,2-3,7H2,1H3;1H
InChIKeyYBIZLUMVLRTTRQ-UHFFFAOYSA-N
XLogP-0.55
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride (CID 90203152) is methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride is COC(=O)c1cn(CCN)nn1.Cl.
What is the InChIKey of methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
The InChIKey is YBIZLUMVLRTTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.ClH/c1-12-6(11)5-4-10(3-2-7)9-8-5;/h4H,2-3,7H2,1H3;1H.
What are the key properties of methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride?
methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride has a molecular weight of 206.63 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 90203152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).