N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C17H15F3N4O4S2 — CID 10204836

IUPACN-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F3N4O4S2/c1-29(25,26)14-9-3-11(4-10-14)15-21-16(17(18,19)20)22-24(15)13-7-5-12(6-8-13)23-30(2,27)28/h3-10,23H,1-2H3
InChIKeyOECVVBISEGJXFG-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.73
Rot. Bonds5

About N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 10204836) has the molecular formula C17H15F3N4O4S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
PubChem CID10204836
Molecular FormulaC17H15F3N4O4S2
Molecular Weight460.46 g/mol
Exact Mass460.05
IUPAC NameN-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H15F3N4O4S2/c1-29(25,26)14-9-3-11(4-10-14)15-21-16(17(18,19)20)22-24(15)13-7-5-12(6-8-13)23-30(2,27)28/h3-10,23H,1-2H3
InChIKeyOECVVBISEGJXFG-UHFFFAOYSA-N
XLogP2.73
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 10094309
N-[4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
CID 10524951
4-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 22226652
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22661016
2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine
CID 22226827
N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 23194712
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767
2,2,2-trifluoro-N-[4-[1-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
CID 23224453
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
CID 68627815
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 14027597
5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 10477108

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 10204836) is N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is OECVVBISEGJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S2/c1-29(25,26)14-9-3-11(4-10-14)15-21-16(17(18,19)20)22-24(15)13-7-5-12(6-8-13)23-30(2,27)28/h3-10,23H,1-2H3.
What are the key properties of N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 460.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 10204836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).