4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one

C15H9ClF3N3O3S — CID 151069797

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9ClF3N3O3S/c16-13-6-5-11(7-12(13)15(17,18)19)26(24,25)10-3-1-9(2-4-10)22-8-20-21-14(22)23/h1-8H,(H,21,23)
InChIKeyMHWZKGZJOMDAHB-UHFFFAOYSA-N
MW403.77 g/mol
LogP3.07
Rot. Bonds3

About 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one (PubChem CID 151069797) has the molecular formula C15H9ClF3N3O3S and a molecular weight of 403.77 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one
PubChem CID151069797
Molecular FormulaC15H9ClF3N3O3S
Molecular Weight403.77 g/mol
Exact Mass403.00
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9ClF3N3O3S/c16-13-6-5-11(7-12(13)15(17,18)19)26(24,25)10-3-1-9(2-4-10)22-8-20-21-14(22)23/h1-8H,(H,21,23)
InChIKeyMHWZKGZJOMDAHB-UHFFFAOYSA-N
XLogP3.07
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 53.07
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]sulfonylphenyl]-1,3,4-oxadiazol-2-amine
CID 73295729
1-Amino-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]urea
CID 118233443
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(diethylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 139507444
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-5-thione
CID 142581045
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methyl-1,2,4-triazole-3-thione
CID 149497286
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one
CID 153379627
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]-difluoromethyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 153379629
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 153379655
4-[4-[3-(Trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
CID 154697685
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,5-dihydro-1,2,4-triazole
CID 154697689
1-[5-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]piperidine
CID 154697692

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one (CID 151069797) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MHWZKGZJOMDAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O3S/c16-13-6-5-11(7-12(13)15(17,18)19)26(24,25)10-3-1-9(2-4-10)22-8-20-21-14(22)23/h1-8H,(H,21,23).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 403.77 g/mol, XLogP of 3.07, 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]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 151069797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).