methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride

C6H11ClN4O2 — CID 155973052

IUPACmethyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ncnn1CCN.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-12-6(11)5-8-4-9-10(5)3-2-7;/h4H,2-3,7H2,1H3;1H
InChIKeyVSIYFQHKXXOKFB-UHFFFAOYSA-N
MW206.63 g/mol
LogP-0.55
Rot. Bonds3

About methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride

methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride (PubChem CID 155973052) has the molecular formula C6H11ClN4O2 and a molecular weight of 206.63 g/mol. Its IUPAC name is methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride
PubChem CID155973052
Molecular FormulaC6H11ClN4O2
Molecular Weight206.63 g/mol
Exact Mass206.06
IUPAC Namemethyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ncnn1CCN.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-12-6(11)5-8-4-9-10(5)3-2-7;/h4H,2-3,7H2,1H3;1H
InChIKeyVSIYFQHKXXOKFB-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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Related Compounds

ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
methyl 5-amino-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 16754334
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
methyl 1-(pyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxylate dihydrochloride
CID 155973266
ethyl 3-(aminomethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 146155006
methyl 1-(azetidin-3-yl)-1H-1,2,4-triazole-5-carboxylate dihydrochloride
CID 155973264
ethyl 3-[(1S)-1-aminopropyl]-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 155978187
Ethyl 1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 19778898
methyl 1-(pyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 155973267
Methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 157030533

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride (CID 155973052) is methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride is COC(=O)c1ncnn1CCN.Cl.
What is the InChIKey of methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride?
The InChIKey is VSIYFQHKXXOKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.ClH/c1-12-6(11)5-8-4-9-10(5)3-2-7;/h4H,2-3,7H2,1H3;1H.
What are the key properties of methyl 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride?
methyl 2-(2-aminoethyl)-1,2,4-triazole-3-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 2-(2-aminoethyl)-1,2,4-triazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 155973052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).