N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide

C16H15F3N6O3S — CID 2548242

IUPACN-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2nnc(C(F)(F)F)n2C)n1
InChIInChI=1S/C16H15F3N6O3S/c1-25-14(16(17,18)19)22-23-15(25)29-8-13-21-11(24-28-13)7-12(26)20-9-5-3-4-6-10(9)27-2/h3-6H,7-8H2,1-2H3,(H,20,26)
InChIKeySPVXQFACQWWWOF-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.70
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide

N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide (PubChem CID 2548242) has the molecular formula C16H15F3N6O3S and a molecular weight of 428.40 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
PubChem CID2548242
Molecular FormulaC16H15F3N6O3S
Molecular Weight428.40 g/mol
Exact Mass428.09
IUPAC NameN-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2nnc(C(F)(F)F)n2C)n1
InChIInChI=1S/C16H15F3N6O3S/c1-25-14(16(17,18)19)22-23-15(25)29-8-13-21-11(24-28-13)7-12(26)20-9-5-3-4-6-10(9)27-2/h3-6H,7-8H2,1-2H3,(H,20,26)
InChIKeySPVXQFACQWWWOF-UHFFFAOYSA-N
XLogP2.70
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide (CID 2548242) is N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide is COc1ccccc1NC(=O)Cc1noc(CSc2nnc(C(F)(F)F)n2C)n1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The InChIKey is SPVXQFACQWWWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O3S/c1-25-14(16(17,18)19)22-23-15(25)29-8-13-21-11(24-28-13)7-12(26)20-9-5-3-4-6-10(9)27-2/h3-6H,7-8H2,1-2H3,(H,20,26).
What are the key properties of N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide has a molecular weight of 428.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 2548242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).