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

C7H6ClF6N3O2S — CID 103311340

IUPAC4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C7H6ClF6N3O2S/c1-2-17-4(15-16-5(17)20(8,18)19)3(6(9,10)11)7(12,13)14/h3H,2H2,1H3
InChIKeyNTRSAZBOVCKPPR-UHFFFAOYSA-N
MW345.65 g/mol
LogP2.43
Rot. Bonds3

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

4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103311340) has the molecular formula C7H6ClF6N3O2S and a molecular weight of 345.65 g/mol. Its IUPAC name is 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103311340
Molecular FormulaC7H6ClF6N3O2S
Molecular Weight345.65 g/mol
Exact Mass344.98
IUPAC Name4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C7H6ClF6N3O2S/c1-2-17-4(15-16-5(17)20(8,18)19)3(6(9,10)11)7(12,13)14/h3H,2H2,1H3
InChIKeyNTRSAZBOVCKPPR-UHFFFAOYSA-N
XLogP2.43
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride
CID 173328328
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
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-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 103311338
4-Cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311339
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride (CID 103311340) is 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride is CCn1c(C(C(F)(F)F)C(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is NTRSAZBOVCKPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF6N3O2S/c1-2-17-4(15-16-5(17)20(8,18)19)3(6(9,10)11)7(12,13)14/h3H,2H2,1H3.
What are the key properties of 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride?
4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 345.65 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103311340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).