tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate

C9H16N4O2 — CID 165462460

IUPACtert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate
SMILESCNCc1n[nH]nc1C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)7-6(5-10-4)11-13-12-7/h10H,5H2,1-4H3,(H,11,12,13)
InChIKeyVSOARKDWIAGTPA-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.48
Rot. Bonds3

About tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate

tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate (PubChem CID 165462460) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate
PubChem CID165462460
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nametert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate
SMILESCNCc1n[nH]nc1C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)7-6(5-10-4)11-13-12-7/h10H,5H2,1-4H3,(H,11,12,13)
InChIKeyVSOARKDWIAGTPA-UHFFFAOYSA-N
XLogP0.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate (CID 165462460) is tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate is CNCc1n[nH]nc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
The InChIKey is VSOARKDWIAGTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-9(2,3)15-8(14)7-6(5-10-4)11-13-12-7/h10H,5H2,1-4H3,(H,11,12,13).
What are the key properties of tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate?
tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(methylaminomethyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165462460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).