N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H13F3N4O3S2 — CID 8937281

IUPACN-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccc(S(C)(=O)=O)c2)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O3S2/c1-20-11(13(14,15)16)18-19-12(20)24-7-10(21)17-8-4-3-5-9(6-8)25(2,22)23/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyNWEQFYLHUOZYNI-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.97
Rot. Bonds5

About N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8937281) has the molecular formula C13H13F3N4O3S2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8937281
Molecular FormulaC13H13F3N4O3S2
Molecular Weight394.40 g/mol
Exact Mass394.04
IUPAC NameN-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccc(S(C)(=O)=O)c2)nnc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O3S2/c1-20-11(13(14,15)16)18-19-12(20)24-7-10(21)17-8-4-3-5-9(6-8)25(2,22)23/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyNWEQFYLHUOZYNI-UHFFFAOYSA-N
XLogP1.97
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8937281) is N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2cccc(S(C)(=O)=O)c2)nnc1C(F)(F)F.
What is the InChIKey of N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NWEQFYLHUOZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3S2/c1-20-11(13(14,15)16)18-19-12(20)24-7-10(21)17-8-4-3-5-9(6-8)25(2,22)23/h3-6H,7H2,1-2H3,(H,17,21).
What are the key properties of N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 394.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8937281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).