methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride

C6H12Cl2N4O2 — CID 138991554

IUPACmethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride
SMILESCOC(=O)Cn1cc(CN)nn1.Cl.Cl
InChIInChI=1S/C6H10N4O2.2ClH/c1-12-6(11)4-10-3-5(2-7)8-9-10;;/h3H,2,4,7H2,1H3;2*1H
InChIKeyYATSLIRSCRYTLU-UHFFFAOYSA-N
MW243.09 g/mol
LogP-0.25
Rot. Bonds3

About methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride

methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride (PubChem CID 138991554) has the molecular formula C6H12Cl2N4O2 and a molecular weight of 243.09 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride
PubChem CID138991554
Molecular FormulaC6H12Cl2N4O2
Molecular Weight243.09 g/mol
Exact Mass242.03
IUPAC Namemethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride
SMILESCOC(=O)Cn1cc(CN)nn1.Cl.Cl
InChIInChI=1S/C6H10N4O2.2ClH/c1-12-6(11)4-10-3-5(2-7)8-9-10;;/h3H,2,4,7H2,1H3;2*1H
InChIKeyYATSLIRSCRYTLU-UHFFFAOYSA-N
XLogP-0.25
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl[4-methyl-1H-1,2,3-triazole-1-yl]acetate
CID 59603650
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid hydrochloride
CID 71756266
methyl 2-[4-(chloromethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 95721058
methyl 2-(4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl)acetate hydrochloride
CID 132398938
2-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}acetic acid hydrochloride
CID 165671838
methyl 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-2-methylpropanoate dihydrochloride
CID 165945973
Ethyl 2-(4-(chloromethyl)-1H-1,2,3-triazol-1-yl)acetate
CID 178344463
2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid
CID 71756267
Methyl 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 71756903
[1-(2-Ethoxy-2-oxoethyl)triazol-4-yl]methylazanium;2,2,2-trifluoroacetate
CID 89801912
Ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
CID 126666292
[1-(2-Methoxy-2-oxoethyl)triazol-4-yl]methyl-trimethylazanium;2,2,2-trifluoroacetate
CID 156693135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride?
The IUPAC name of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride (CID 138991554) is methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride is COC(=O)Cn1cc(CN)nn1.Cl.Cl.
What is the InChIKey of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride?
The InChIKey is YATSLIRSCRYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.2ClH/c1-12-6(11)4-10-3-5(2-7)8-9-10;;/h3H,2,4,7H2,1H3;2*1H.
What are the key properties of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride?
methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride has a molecular weight of 243.09 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)triazol-1-yl]acetate;dihydrochloride is sourced from PubChem (CID 138991554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).