4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride

C10H7ClF3N3O2S — CID 113365999

IUPAC4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(CC(F)(F)F)n1-c1ccccc1
InChIInChI=1S/C10H7ClF3N3O2S/c11-20(18,19)9-16-15-8(6-10(12,13)14)17(9)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyIVXQVPXXSYYSTJ-UHFFFAOYSA-N
MW325.70 g/mol
LogP2.30
Rot. Bonds3

About 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride

4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113365999) has the molecular formula C10H7ClF3N3O2S and a molecular weight of 325.70 g/mol. Its IUPAC name is 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113365999
Molecular FormulaC10H7ClF3N3O2S
Molecular Weight325.70 g/mol
Exact Mass324.99
IUPAC Name4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(CC(F)(F)F)n1-c1ccccc1
InChIInChI=1S/C10H7ClF3N3O2S/c11-20(18,19)9-16-15-8(6-10(12,13)14)17(9)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyIVXQVPXXSYYSTJ-UHFFFAOYSA-N
XLogP2.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 113365999) is 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(CC(F)(F)F)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is IVXQVPXXSYYSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O2S/c11-20(18,19)9-16-15-8(6-10(12,13)14)17(9)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 325.70 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113365999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).