4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride

C6H7ClF3N3O3S — CID 103213807

IUPAC4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C6H7ClF3N3O3S/c1-13-4(2-16-3-6(8,9)10)11-12-5(13)17(7,14)15/h2-3H2,1H3
InChIKeyNOZONQADFHQTPW-UHFFFAOYSA-N
MW293.65 g/mol
LogP0.82
Rot. Bonds4

About 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride

4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213807) has the molecular formula C6H7ClF3N3O3S and a molecular weight of 293.65 g/mol. Its IUPAC name is 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213807
Molecular FormulaC6H7ClF3N3O3S
Molecular Weight293.65 g/mol
Exact Mass292.98
IUPAC Name4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C6H7ClF3N3O3S/c1-13-4(2-16-3-6(8,9)10)11-12-5(13)17(7,14)15/h2-3H2,1H3
InChIKeyNOZONQADFHQTPW-UHFFFAOYSA-N
XLogP0.82
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.65
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103213807) is 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is Cn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is NOZONQADFHQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3O3S/c1-13-4(2-16-3-6(8,9)10)11-12-5(13)17(7,14)15/h2-3H2,1H3.
What are the key properties of 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 293.65 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).