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

C13H13F3N4OS2 — CID 2533255

IUPACN-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C13H13F3N4OS2/c1-20-11(13(14,15)16)18-19-12(20)23-7-10(21)17-8-5-3-4-6-9(8)22-2/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyJASWWIMTQKQWLK-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.29
Rot. Bonds5

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

N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2533255) has the molecular formula C13H13F3N4OS2 and a molecular weight of 362.40 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2533255
Molecular FormulaC13H13F3N4OS2
Molecular Weight362.40 g/mol
Exact Mass362.05
IUPAC NameN-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C13H13F3N4OS2/c1-20-11(13(14,15)16)18-19-12(20)23-7-10(21)17-8-5-3-4-6-9(8)22-2/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyJASWWIMTQKQWLK-UHFFFAOYSA-N
XLogP3.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2533255) is N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CSc1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JASWWIMTQKQWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS2/c1-20-11(13(14,15)16)18-19-12(20)23-7-10(21)17-8-5-3-4-6-9(8)22-2/h3-6H,7H2,1-2H3,(H,17,21).
What are the key properties of N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2533255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).