3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C17H13F3N2O3S — CID 159828383

IUPAC3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccccc1CS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-11-4-2-3-5-13(11)10-26(23,24)14-8-6-12(7-9-14)15-21-16(25-22-15)17(18,19)20/h2-9H,10H2,1H3
InChIKeyNNDIAQILHOGQTM-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.04
Rot. Bonds4

About 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 159828383) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID159828383
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccccc1CS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13F3N2O3S/c1-11-4-2-3-5-13(11)10-26(23,24)14-8-6-12(7-9-14)15-21-16(25-22-15)17(18,19)20/h2-9H,10H2,1H3
InChIKeyNNDIAQILHOGQTM-UHFFFAOYSA-N
XLogP4.04
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370222
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
N-(5-methyl-1,2-oxazol-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 155962472
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propyl]benzenesulfonamide
CID 156666693
2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193335
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
3-(4-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077147
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 159828383) is 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1ccccc1CS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is NNDIAQILHOGQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-11-4-2-3-5-13(11)10-26(23,24)14-8-6-12(7-9-14)15-21-16(25-22-15)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 382.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylphenyl)methylsulfonyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 159828383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).