4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride

C7H5ClF5N3O2S — CID 113366092

IUPAC4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(C(F)(F)C(F)(F)F)n1C1CC1
InChIInChI=1S/C7H5ClF5N3O2S/c8-19(17,18)5-15-14-4(16(5)3-1-2-3)6(9,10)7(11,12)13/h3H,1-2H2
InChIKeyQDKYYQJWGWRWMH-UHFFFAOYSA-N
MW325.65 g/mol
LogP2.19
Rot. Bonds3

About 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride

4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366092) has the molecular formula C7H5ClF5N3O2S and a molecular weight of 325.65 g/mol. Its IUPAC name is 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366092
Molecular FormulaC7H5ClF5N3O2S
Molecular Weight325.65 g/mol
Exact Mass324.97
IUPAC Name4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(C(F)(F)C(F)(F)F)n1C1CC1
InChIInChI=1S/C7H5ClF5N3O2S/c8-19(17,18)5-15-14-4(16(5)3-1-2-3)6(9,10)7(11,12)13/h3H,1-2H2
InChIKeyQDKYYQJWGWRWMH-UHFFFAOYSA-N
XLogP2.19
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.65
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 113366092) is 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(C(F)(F)C(F)(F)F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is QDKYYQJWGWRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF5N3O2S/c8-19(17,18)5-15-14-4(16(5)3-1-2-3)6(9,10)7(11,12)13/h3H,1-2H2.
What are the key properties of 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 325.65 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).