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

C6H10N4O2 — CID 71756903

IUPACmethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C6H10N4O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4,7H2,1H3
InChIKeyJIQBIAGSUJLEHB-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.09
Rot. Bonds3

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

methyl 2-[4-(aminomethyl)triazol-1-yl]acetate (PubChem CID 71756903) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
PubChem CID71756903
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Namemethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C6H10N4O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4,7H2,1H3
InChIKeyJIQBIAGSUJLEHB-UHFFFAOYSA-N
XLogP-1.09
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate (CID 71756903) is methyl 2-[4-(aminomethyl)triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)triazol-1-yl]acetate is COC(=O)Cn1cc(CN)nn1.
What is the InChIKey of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The InChIKey is JIQBIAGSUJLEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4,7H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
methyl 2-[4-(aminomethyl)triazol-1-yl]acetate has a molecular weight of 170.17 g/mol, XLogP of -1.09, 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 is sourced from PubChem (CID 71756903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).