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

C6H6F3N3O2 — CID 166436465

IUPACmethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C6H6F3N3O2/c1-12-5(6(7,8)9)10-3(11-12)4(13)14-2/h1-2H3
InChIKeyWGYXRLJPUXIWMT-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.62
Rot. Bonds1

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

methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 166436465) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
PubChem CID166436465
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Namemethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C6H6F3N3O2/c1-12-5(6(7,8)9)10-3(11-12)4(13)14-2/h1-2H3
InChIKeyWGYXRLJPUXIWMT-UHFFFAOYSA-N
XLogP0.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (CID 166436465) is methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C(F)(F)F)n(C)n1.
What is the InChIKey of methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is WGYXRLJPUXIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-12-5(6(7,8)9)10-3(11-12)4(13)14-2/h1-2H3.
What are the key properties of methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 209.13 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 166436465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).