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

C18H15F3N4OS2 — CID 3537893

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C18H15F3N4OS2/c1-25-16(18(19,20)21)23-24-17(25)27-11-15(26)22-13-9-5-6-10-14(13)28-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,22,26)
InChIKeyQSRRGENNOIPNPU-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.72
Rot. Bonds6

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

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 3537893) has the molecular formula C18H15F3N4OS2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID3537893
Molecular FormulaC18H15F3N4OS2
Molecular Weight424.47 g/mol
Exact Mass424.06
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C18H15F3N4OS2/c1-25-16(18(19,20)21)23-24-17(25)27-11-15(26)22-13-9-5-6-10-14(13)28-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,22,26)
InChIKeyQSRRGENNOIPNPU-UHFFFAOYSA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide (CID 3537893) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide is Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is QSRRGENNOIPNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS2/c1-25-16(18(19,20)21)23-24-17(25)27-11-15(26)22-13-9-5-6-10-14(13)28-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,22,26).
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 424.47 g/mol, XLogP of 4.72, 6 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-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 3537893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).