methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate

C9H12F3N3O3S — CID 102643657

IUPACmethyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1CCSC(F)(F)F
InChIInChI=1S/C9H12F3N3O3S/c1-17-5-6-7(8(16)18-2)13-14-15(6)3-4-19-9(10,11)12/h3-5H2,1-2H3
InChIKeyFVKIDFXSDUVZLZ-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.46
Rot. Bonds6

About methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate

methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate (PubChem CID 102643657) has the molecular formula C9H12F3N3O3S and a molecular weight of 299.27 g/mol. Its IUPAC name is methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
PubChem CID102643657
Molecular FormulaC9H12F3N3O3S
Molecular Weight299.27 g/mol
Exact Mass299.06
IUPAC Namemethyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1CCSC(F)(F)F
InChIInChI=1S/C9H12F3N3O3S/c1-17-5-6-7(8(16)18-2)13-14-15(6)3-4-19-9(10,11)12/h3-5H2,1-2H3
InChIKeyFVKIDFXSDUVZLZ-UHFFFAOYSA-N
XLogP1.46
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate (CID 102643657) is methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate is COCc1c(C(=O)OC)nnn1CCSC(F)(F)F.
What is the InChIKey of methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The InChIKey is FVKIDFXSDUVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3S/c1-17-5-6-7(8(16)18-2)13-14-15(6)3-4-19-9(10,11)12/h3-5H2,1-2H3.
What are the key properties of methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate has a molecular weight of 299.27 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methoxymethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 102643657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).