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

C10H6Cl2F3N3O2S — CID 42633760

IUPAC4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H6Cl2F3N3O2S/c1-5-2-6(11)7(3-8(5)21(12,19)20)18-4-16-9(17-18)10(13,14)15/h2-4H,1H3
InChIKeyRFJPPLOMLSMHDU-UHFFFAOYSA-N
MW360.14 g/mol
LogP3.18
Rot. Bonds2

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

4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 42633760) has the molecular formula C10H6Cl2F3N3O2S and a molecular weight of 360.14 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID42633760
Molecular FormulaC10H6Cl2F3N3O2S
Molecular Weight360.14 g/mol
Exact Mass358.95
IUPAC Name4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H6Cl2F3N3O2S/c1-5-2-6(11)7(3-8(5)21(12,19)20)18-4-16-9(17-18)10(13,14)15/h2-4H,1H3
InChIKeyRFJPPLOMLSMHDU-UHFFFAOYSA-N
XLogP3.18
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 53.18
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-Chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633761
4-Chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633762
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)benzenesulfonyl chloride
CID 42633764
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633945
5-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylbenzenesulfonyl chloride
CID 50991177
2-[4-Chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]sulfinylacetonitrile
CID 51029923
1-[2-Chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030006
1-[2-Chloro-5-(2,2-difluoroethylsulfinyl)-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030007
1-[2-Chloro-4-methyl-5-(2,2,3,3-tetrafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030009
1-[2-Chloro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030010

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 42633760) is 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is Cc1cc(Cl)c(-n2cnc(C(F)(F)F)n2)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is RFJPPLOMLSMHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3N3O2S/c1-5-2-6(11)7(3-8(5)21(12,19)20)18-4-16-9(17-18)10(13,14)15/h2-4H,1H3.
What are the key properties of 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 360.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 42633760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).