2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C12H13F3N4OS2 — CID 37282954

IUPAC2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nncn1CCc1cccs1)NCC(F)(F)F
InChIInChI=1S/C12H13F3N4OS2/c13-12(14,15)7-16-10(20)6-22-11-18-17-8-19(11)4-3-9-2-1-5-21-9/h1-2,5,8H,3-4,6-7H2,(H,16,20)
InChIKeyXEKYEVHFVARAHC-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.35
Rot. Bonds7

About 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 37282954) has the molecular formula C12H13F3N4OS2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID37282954
Molecular FormulaC12H13F3N4OS2
Molecular Weight350.39 g/mol
Exact Mass350.05
IUPAC Name2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nncn1CCc1cccs1)NCC(F)(F)F
InChIInChI=1S/C12H13F3N4OS2/c13-12(14,15)7-16-10(20)6-22-11-18-17-8-19(11)4-3-9-2-1-5-21-9/h1-2,5,8H,3-4,6-7H2,(H,16,20)
InChIKeyXEKYEVHFVARAHC-UHFFFAOYSA-N
XLogP2.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 37282954) is 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nncn1CCc1cccs1)NCC(F)(F)F.
What is the InChIKey of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XEKYEVHFVARAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS2/c13-12(14,15)7-16-10(20)6-22-11-18-17-8-19(11)4-3-9-2-1-5-21-9/h1-2,5,8H,3-4,6-7H2,(H,16,20).
What are the key properties of 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 350.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 37282954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).