4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole

C15H11ClF3N3O2S — CID 154697689

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
SMILESO=S(=O)(c1ccc(N2C=NNC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF3N3O2S/c16-14-6-5-12(7-13(14)15(17,18)19)25(23,24)11-3-1-10(2-4-11)22-8-20-21-9-22/h1-8,21H,9H2
InChIKeyDFTTVZZITCIACK-UHFFFAOYSA-N
MW389.79 g/mol
LogP3.50
Rot. Bonds3

About 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole (PubChem CID 154697689) has the molecular formula C15H11ClF3N3O2S and a molecular weight of 389.79 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
PubChem CID154697689
Molecular FormulaC15H11ClF3N3O2S
Molecular Weight389.79 g/mol
Exact Mass389.02
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
SMILESO=S(=O)(c1ccc(N2C=NNC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H11ClF3N3O2S/c16-14-6-5-12(7-13(14)15(17,18)19)25(23,24)11-3-1-10(2-4-11)22-8-20-21-9-22/h1-8,21H,9H2
InChIKeyDFTTVZZITCIACK-UHFFFAOYSA-N
XLogP3.50
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507438
N-(4-((4-Chloro-3-(trifluoromethyl)phenyl) sulfonyl)phenyl)-1,3,4-thiadiazol-2-amine
CID 72792468
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2H-tetrazol-5-amine
CID 73295728
1-(4-(4-Chloro-3-(trifluoromethyl)phenylsulfonyl)phenyl)thiourea
CID 90035543
N-(4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)phenyl)hydrazinecarbothioamide
CID 90035594
1-Amino-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]thiourea
CID 90035654
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-2H-tetrazol-5-amine
CID 90035658
1-Amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
CID 118233443
[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide
CID 118233444
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507403
4-[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 139507421
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 139507444

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole (CID 154697689) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole is O=S(=O)(c1ccc(N2C=NNC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
The InChIKey is DFTTVZZITCIACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O2S/c16-14-6-5-12(7-13(14)15(17,18)19)25(23,24)11-3-1-10(2-4-11)22-8-20-21-9-22/h1-8,21H,9H2.
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole has a molecular weight of 389.79 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 154697689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).