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

C8H9ClF3N3O3S — CID 103213793

IUPAC4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(COCC(F)(F)F)n1C1CC1
InChIInChI=1S/C8H9ClF3N3O3S/c9-19(16,17)7-14-13-6(15(7)5-1-2-5)3-18-4-8(10,11)12/h5H,1-4H2
InChIKeyRWHSQEOMQLGAFG-UHFFFAOYSA-N
MW319.69 g/mol
LogP1.62
Rot. Bonds5

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

4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213793) has the molecular formula C8H9ClF3N3O3S and a molecular weight of 319.69 g/mol. Its IUPAC name is 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213793
Molecular FormulaC8H9ClF3N3O3S
Molecular Weight319.69 g/mol
Exact Mass319.00
IUPAC Name4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(COCC(F)(F)F)n1C1CC1
InChIInChI=1S/C8H9ClF3N3O3S/c9-19(16,17)7-14-13-6(15(7)5-1-2-5)3-18-4-8(10,11)12/h5H,1-4H2
InChIKeyRWHSQEOMQLGAFG-UHFFFAOYSA-N
XLogP1.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213786
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213787
4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213788
4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213790
4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213791
4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213794
4-Cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213795
4-Tert-butyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213797
4-Ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213801
5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213802
4-Propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213804
4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213805

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103213793) is 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(COCC(F)(F)F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is RWHSQEOMQLGAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O3S/c9-19(16,17)7-14-13-6(15(7)5-1-2-5)3-18-4-8(10,11)12/h5H,1-4H2.
What are the key properties of 4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 319.69 g/mol, XLogP of 1.62, 5 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-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).