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

C8H11ClF3N3O3S — CID 103213790

IUPAC4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF3N3O3S/c1-5(2)15-6(3-18-4-8(10,11)12)13-14-7(15)19(9,16)17/h5H,3-4H2,1-2H3
InChIKeyUGJXDHIGANMNBP-UHFFFAOYSA-N
MW321.71 g/mol
LogP1.87
Rot. Bonds5

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

4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213790) has the molecular formula C8H11ClF3N3O3S and a molecular weight of 321.71 g/mol. Its IUPAC name is 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213790
Molecular FormulaC8H11ClF3N3O3S
Molecular Weight321.71 g/mol
Exact Mass321.02
IUPAC Name4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF3N3O3S/c1-5(2)15-6(3-18-4-8(10,11)12)13-14-7(15)19(9,16)17/h5H,3-4H2,1-2H3
InChIKeyUGJXDHIGANMNBP-UHFFFAOYSA-N
XLogP1.87
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633
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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213791
4-Cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213793
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

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103213790) is 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is CC(C)n1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is UGJXDHIGANMNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O3S/c1-5(2)15-6(3-18-4-8(10,11)12)13-14-7(15)19(9,16)17/h5H,3-4H2,1-2H3.
What are the key properties of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 321.71 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).