2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

C13H13F3N4OS — CID 43051669

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4OS/c1-8-2-4-9(5-3-8)6-22-7-10(21)17-12-18-11(19-20-12)13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,19,20,21)
InChIKeySKMIYRMXQGPUTP-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.00
Rot. Bonds5

About 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 43051669) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID43051669
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(CSCC(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4OS/c1-8-2-4-9(5-3-8)6-22-7-10(21)17-12-18-11(19-20-12)13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,19,20,21)
InChIKeySKMIYRMXQGPUTP-UHFFFAOYSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 43051669) is 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is Cc1ccc(CSCC(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is SKMIYRMXQGPUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-8-2-4-9(5-3-8)6-22-7-10(21)17-12-18-11(19-20-12)13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 330.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 43051669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).