4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride

C9H11ClF3N3O3S — CID 103213795

IUPAC4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(CCOCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H11ClF3N3O3S/c10-20(17,18)8-15-14-7(16(8)6-1-2-6)3-4-19-5-9(11,12)13/h6H,1-5H2
InChIKeySFVVSENLEWCAAI-UHFFFAOYSA-N
MW333.72 g/mol
LogP1.66
Rot. Bonds6

About 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride

4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213795) has the molecular formula C9H11ClF3N3O3S and a molecular weight of 333.72 g/mol. Its IUPAC name is 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213795
Molecular FormulaC9H11ClF3N3O3S
Molecular Weight333.72 g/mol
Exact Mass333.02
IUPAC Name4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(CCOCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H11ClF3N3O3S/c10-20(17,18)8-15-14-7(16(8)6-1-2-6)3-4-19-5-9(11,12)13/h6H,1-5H2
InChIKeySFVVSENLEWCAAI-UHFFFAOYSA-N
XLogP1.66
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (CID 103213795) is 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(CCOCC(F)(F)F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is SFVVSENLEWCAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O3S/c10-20(17,18)8-15-14-7(16(8)6-1-2-6)3-4-19-5-9(11,12)13/h6H,1-5H2.
What are the key properties of 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 333.72 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).