3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole

C5H6F3N3O3S — CID 170538060

IUPAC3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
SMILESCOCc1ncn(S(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C5H6F3N3O3S/c1-14-2-4-9-3-11(10-4)15(12,13)5(6,7)8/h3H,2H2,1H3
InChIKeyDEUGDCQMGKMXHE-UHFFFAOYSA-N
MW245.18 g/mol
LogP0.12
Rot. Bonds3

About 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole

3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole (PubChem CID 170538060) has the molecular formula C5H6F3N3O3S and a molecular weight of 245.18 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
PubChem CID170538060
Molecular FormulaC5H6F3N3O3S
Molecular Weight245.18 g/mol
Exact Mass245.01
IUPAC Name3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
SMILESCOCc1ncn(S(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C5H6F3N3O3S/c1-14-2-4-9-3-11(10-4)15(12,13)5(6,7)8/h3H,2H2,1H3
InChIKeyDEUGDCQMGKMXHE-UHFFFAOYSA-N
XLogP0.12
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
The IUPAC name of 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole (CID 170538060) is 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole.
What is the SMILES notation for 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
The canonical SMILES for 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole is COCc1ncn(S(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
The InChIKey is DEUGDCQMGKMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O3S/c1-14-2-4-9-3-11(10-4)15(12,13)5(6,7)8/h3H,2H2,1H3.
What are the key properties of 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole has a molecular weight of 245.18 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole is sourced from PubChem (CID 170538060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).