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

C8H8ClF6N3O2S — CID 103311341

IUPAC5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H8ClF6N3O2S/c1-2-3-18-5(16-17-6(18)21(9,19)20)4(7(10,11)12)8(13,14)15/h4H,2-3H2,1H3
InChIKeyJEGUUYAQGQEHOD-UHFFFAOYSA-N
MW359.68 g/mol
LogP2.82
Rot. Bonds4

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

5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103311341) has the molecular formula C8H8ClF6N3O2S and a molecular weight of 359.68 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103311341
Molecular FormulaC8H8ClF6N3O2S
Molecular Weight359.68 g/mol
Exact Mass358.99
IUPAC Name5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H8ClF6N3O2S/c1-2-3-18-5(16-17-6(18)21(9,19)20)4(7(10,11)12)8(13,14)15/h4H,2-3H2,1H3
InChIKeyJEGUUYAQGQEHOD-UHFFFAOYSA-N
XLogP2.82
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride with MolForge

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Related Compounds

4-Ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 11085979
4-Ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 21475360
Sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
CID 23720354
4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213791
5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213802
4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213805
4-(2-Methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213811
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812
4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213813
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonamide
CID 103213843
4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
CID 103213845
5-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride (CID 103311341) is 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is CCCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is JEGUUYAQGQEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF6N3O2S/c1-2-3-18-5(16-17-6(18)21(9,19)20)4(7(10,11)12)8(13,14)15/h4H,2-3H2,1H3.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride?
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 359.68 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103311341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).