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

C14H15F3N4OS2 — CID 8953823

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCn1c(SCC(=O)NCCSc2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C14H15F3N4OS2/c1-21-12(14(15,16)17)19-20-13(21)24-9-11(22)18-7-8-23-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,22)
InChIKeyUYGDGJHTJUGXKP-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.83
Rot. Bonds7

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

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 8953823) has the molecular formula C14H15F3N4OS2 and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID8953823
Molecular FormulaC14H15F3N4OS2
Molecular Weight376.43 g/mol
Exact Mass376.06
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCn1c(SCC(=O)NCCSc2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C14H15F3N4OS2/c1-21-12(14(15,16)17)19-20-13(21)24-9-11(22)18-7-8-23-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,22)
InChIKeyUYGDGJHTJUGXKP-UHFFFAOYSA-N
XLogP2.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide (CID 8953823) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide is Cn1c(SCC(=O)NCCSc2ccccc2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is UYGDGJHTJUGXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS2/c1-21-12(14(15,16)17)19-20-13(21)24-9-11(22)18-7-8-23-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,22).
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 376.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 8953823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).