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

C10H6ClF4N3O2S — CID 42633757

IUPAC4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H6ClF4N3O2S/c1-5-2-6(12)7(3-8(5)21(11,19)20)18-4-16-9(17-18)10(13,14)15/h2-4H,1H3
InChIKeyDMVOQSVKCPKYEZ-UHFFFAOYSA-N
MW343.69 g/mol
LogP2.66
Rot. Bonds2

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

4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 42633757) has the molecular formula C10H6ClF4N3O2S and a molecular weight of 343.69 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID42633757
Molecular FormulaC10H6ClF4N3O2S
Molecular Weight343.69 g/mol
Exact Mass342.98
IUPAC Name4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H6ClF4N3O2S/c1-5-2-6(12)7(3-8(5)21(11,19)20)18-4-16-9(17-18)10(13,14)15/h2-4H,1H3
InChIKeyDMVOQSVKCPKYEZ-UHFFFAOYSA-N
XLogP2.66
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.69
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 11654358
1-(2-Fluoro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633756
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 chloride
CID 42633760
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 42633757) is 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is Cc1cc(F)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is DMVOQSVKCPKYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF4N3O2S/c1-5-2-6(12)7(3-8(5)21(11,19)20)18-4-16-9(17-18)10(13,14)15/h2-4H,1H3.
What are the key properties of 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 343.69 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 42633757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).