2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride

C12H9ClF5N3O2S — CID 50991178

IUPAC2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H9ClF5N3O2S/c1-6-3-7(2)9(24(13,22)23)4-8(6)21-5-19-10(20-21)11(14,15)12(16,17)18/h3-5H,1-2H3
InChIKeySPDYMKYIOUJZTM-UHFFFAOYSA-N
MW389.73 g/mol
LogP3.47
Rot. Bonds3

About 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride

2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 50991178) has the molecular formula C12H9ClF5N3O2S and a molecular weight of 389.73 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID50991178
Molecular FormulaC12H9ClF5N3O2S
Molecular Weight389.73 g/mol
Exact Mass389.00
IUPAC Name2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H9ClF5N3O2S/c1-6-3-7(2)9(24(13,22)23)4-8(6)21-5-19-10(20-21)11(14,15)12(16,17)18/h3-5H,1-2H3
InChIKeySPDYMKYIOUJZTM-UHFFFAOYSA-N
XLogP3.47
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.73
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl 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-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633757
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633758
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633759
4-Chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633761
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)benzenesulfonyl chloride
CID 42633764
2,4-Dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633942
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)thiophenol
CID 42633943
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633945
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633946
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633947
2-Methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633949
2-Methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42634131

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 50991178) is 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is SPDYMKYIOUJZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF5N3O2S/c1-6-3-7(2)9(24(13,22)23)4-8(6)21-5-19-10(20-21)11(14,15)12(16,17)18/h3-5H,1-2H3.
What are the key properties of 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 389.73 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 50991178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).