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

C16H13F3N4OS2 — CID 2203378

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccs1
InChIInChI=1S/C16H13F3N4OS2/c1-23-14(12-7-4-8-25-12)21-22-15(23)26-9-13(24)20-11-6-3-2-5-10(11)16(17,18)19/h2-8H,9H2,1H3,(H,20,24)
InChIKeyVLNUKJSEOQNKDL-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.29
Rot. Bonds5

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

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2203378) has the molecular formula C16H13F3N4OS2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2203378
Molecular FormulaC16H13F3N4OS2
Molecular Weight398.44 g/mol
Exact Mass398.05
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccs1
InChIInChI=1S/C16H13F3N4OS2/c1-23-14(12-7-4-8-25-12)21-22-15(23)26-9-13(24)20-11-6-3-2-5-10(11)16(17,18)19/h2-8H,9H2,1H3,(H,20,24)
InChIKeyVLNUKJSEOQNKDL-UHFFFAOYSA-N
XLogP4.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.29
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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2203378) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VLNUKJSEOQNKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS2/c1-23-14(12-7-4-8-25-12)21-22-15(23)26-9-13(24)20-11-6-3-2-5-10(11)16(17,18)19/h2-8H,9H2,1H3,(H,20,24).
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 398.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2203378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).