methyl 5-(aminomethyl)-2H-triazole-4-carboxylate

C5H8N4O2 — CID 131546358

IUPACmethyl 5-(aminomethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1CN
InChIInChI=1S/C5H8N4O2/c1-11-5(10)4-3(2-6)7-9-8-4/h2,6H2,1H3,(H,7,8,9)
InChIKeyGXCKTKPGSIQNJI-UHFFFAOYSA-N
MW156.15 g/mol
LogP-0.95
Rot. Bonds2

About methyl 5-(aminomethyl)-2H-triazole-4-carboxylate

methyl 5-(aminomethyl)-2H-triazole-4-carboxylate (PubChem CID 131546358) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-2H-triazole-4-carboxylate
PubChem CID131546358
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Namemethyl 5-(aminomethyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1CN
InChIInChI=1S/C5H8N4O2/c1-11-5(10)4-3(2-6)7-9-8-4/h2,6H2,1H3,(H,7,8,9)
InChIKeyGXCKTKPGSIQNJI-UHFFFAOYSA-N
XLogP-0.95
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-2H-triazole-4-carboxylate (CID 131546358) is methyl 5-(aminomethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1CN.
What is the InChIKey of methyl 5-(aminomethyl)-2H-triazole-4-carboxylate?
The InChIKey is GXCKTKPGSIQNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-11-5(10)4-3(2-6)7-9-8-4/h2,6H2,1H3,(H,7,8,9).
What are the key properties of methyl 5-(aminomethyl)-2H-triazole-4-carboxylate?
methyl 5-(aminomethyl)-2H-triazole-4-carboxylate has a molecular weight of 156.15 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 131546358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).