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

C8H6ClF6N3O2S — CID 103311339

IUPAC4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(C(C(F)(F)F)C(F)(F)F)n1C1CC1
InChIInChI=1S/C8H6ClF6N3O2S/c9-21(19,20)6-17-16-5(18(6)3-1-2-3)4(7(10,11)12)8(13,14)15/h3-4H,1-2H2
InChIKeyVZVAYGCDPUYHQO-UHFFFAOYSA-N
MW357.66 g/mol
LogP2.75
Rot. Bonds3

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

4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103311339) has the molecular formula C8H6ClF6N3O2S and a molecular weight of 357.66 g/mol. Its IUPAC name is 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103311339
Molecular FormulaC8H6ClF6N3O2S
Molecular Weight357.66 g/mol
Exact Mass356.98
IUPAC Name4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(C(C(F)(F)F)C(F)(F)F)n1C1CC1
InChIInChI=1S/C8H6ClF6N3O2S/c9-21(19,20)6-17-16-5(18(6)3-1-2-3)4(7(10,11)12)8(13,14)15/h3-4H,1-2H2
InChIKeyVZVAYGCDPUYHQO-UHFFFAOYSA-N
XLogP2.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.66
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311340
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311341
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 103311342
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 103311343
4-Cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonamide
CID 103311344
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonamide
CID 103311345
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonamide
CID 103311346
4-(propan-2-yl)-5-(trifluoromethyl)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104018466
5-(Difluoromethyl)-4-(propan-2-YL)-4H-1,2,4-triazole-3-sulfonyl chloride
CID 104018545

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride (CID 103311339) is 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(C(C(F)(F)F)C(F)(F)F)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is VZVAYGCDPUYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF6N3O2S/c9-21(19,20)6-17-16-5(18(6)3-1-2-3)4(7(10,11)12)8(13,14)15/h3-4H,1-2H2.
What are the key properties of 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 357.66 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103311339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).