2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride

C13H13F4N3O2S — CID 42634131

IUPAC2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
SMILESCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)F
InChIInChI=1S/C13H13F4N3O2S/c1-7(2)9-4-8(3)11(23(17,21)22)5-10(9)20-6-18-12(19-20)13(14,15)16/h4-7H,1-3H3
InChIKeyVPAQVVZONQHQLW-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride

2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride (PubChem CID 42634131) has the molecular formula C13H13F4N3O2S and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
PubChem CID42634131
Molecular FormulaC13H13F4N3O2S
Molecular Weight351.33 g/mol
Exact Mass351.07
IUPAC Name2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
SMILESCc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)F
InChIInChI=1S/C13H13F4N3O2S/c1-7(2)9-4-8(3)11(23(17,21)22)5-10(9)20-6-18-12(19-20)13(14,15)16/h4-7H,1-3H3
InChIKeyVPAQVVZONQHQLW-UHFFFAOYSA-N
XLogP3.38
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
1-(4-Methyl-2-propan-2-ylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633948
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]benzenethiol
CID 42634132

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The IUPAC name of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride (CID 42634131) is 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride is Cc1cc(C(C)C)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)F.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The InChIKey is VPAQVVZONQHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O2S/c1-7(2)9-4-8(3)11(23(17,21)22)5-10(9)20-6-18-12(19-20)13(14,15)16/h4-7H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride has a molecular weight of 351.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 42634131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).