methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate

C6H10N4O2 — CID 105434404

IUPACmethyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCNCc1nc(C(=O)OC)n[nH]1
InChIInChI=1S/C6H10N4O2/c1-7-3-4-8-5(10-9-4)6(11)12-2/h7H,3H2,1-2H3,(H,8,9,10)
InChIKeyNVUAAGUZTQNKNJ-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.69
Rot. Bonds3

About methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate

methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 105434404) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID105434404
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Namemethyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCNCc1nc(C(=O)OC)n[nH]1
InChIInChI=1S/C6H10N4O2/c1-7-3-4-8-5(10-9-4)6(11)12-2/h7H,3H2,1-2H3,(H,8,9,10)
InChIKeyNVUAAGUZTQNKNJ-UHFFFAOYSA-N
XLogP-0.69
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate (CID 105434404) is methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate is CNCc1nc(C(=O)OC)n[nH]1.
What is the InChIKey of methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is NVUAAGUZTQNKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-7-3-4-8-5(10-9-4)6(11)12-2/h7H,3H2,1-2H3,(H,8,9,10).
What are the key properties of methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate?
methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 105434404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).