methyl 1-methyltriazole-4-carboxylate

C5H7N3O2 — CID 12618037

IUPACmethyl 1-methyltriazole-4-carboxylate
SMILESCOC(=O)c1cn(C)nn1
InChIInChI=1S/C5H7N3O2/c1-8-3-4(6-7-8)5(9)10-2/h3H,1-2H3
InChIKeyMHGDTEULYQGOEU-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.40
Rot. Bonds1

About methyl 1-methyltriazole-4-carboxylate

methyl 1-methyltriazole-4-carboxylate (PubChem CID 12618037) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is methyl 1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyltriazole-4-carboxylate
PubChem CID12618037
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Namemethyl 1-methyltriazole-4-carboxylate
SMILESCOC(=O)c1cn(C)nn1
InChIInChI=1S/C5H7N3O2/c1-8-3-4(6-7-8)5(9)10-2/h3H,1-2H3
InChIKeyMHGDTEULYQGOEU-UHFFFAOYSA-N
XLogP-0.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyltriazole-4-carboxylate?
The IUPAC name of methyl 1-methyltriazole-4-carboxylate (CID 12618037) is methyl 1-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-methyltriazole-4-carboxylate is COC(=O)c1cn(C)nn1.
What is the InChIKey of methyl 1-methyltriazole-4-carboxylate?
The InChIKey is MHGDTEULYQGOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-8-3-4(6-7-8)5(9)10-2/h3H,1-2H3.
What are the key properties of methyl 1-methyltriazole-4-carboxylate?
methyl 1-methyltriazole-4-carboxylate has a molecular weight of 141.13 g/mol, XLogP of -0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyltriazole-4-carboxylate is sourced from PubChem (CID 12618037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).