2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide

C11H12F3N5O2S — CID 78687950

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(C(F)(F)F)n1N)c1ccco1
InChIInChI=1S/C11H12F3N5O2S/c1-6(7-3-2-4-21-7)16-8(20)5-22-10-18-17-9(19(10)15)11(12,13)14/h2-4,6H,5,15H2,1H3,(H,16,20)
InChIKeyPOSCPPMNTIWADD-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.57
Rot. Bonds5

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide (PubChem CID 78687950) has the molecular formula C11H12F3N5O2S and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide
PubChem CID78687950
Molecular FormulaC11H12F3N5O2S
Molecular Weight335.31 g/mol
Exact Mass335.07
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(C(F)(F)F)n1N)c1ccco1
InChIInChI=1S/C11H12F3N5O2S/c1-6(7-3-2-4-21-7)16-8(20)5-22-10-18-17-9(19(10)15)11(12,13)14/h2-4,6H,5,15H2,1H3,(H,16,20)
InChIKeyPOSCPPMNTIWADD-UHFFFAOYSA-N
XLogP1.57
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide (CID 78687950) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide is CC(NC(=O)CSc1nnc(C(F)(F)F)n1N)c1ccco1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide?
The InChIKey is POSCPPMNTIWADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O2S/c1-6(7-3-2-4-21-7)16-8(20)5-22-10-18-17-9(19(10)15)11(12,13)14/h2-4,6H,5,15H2,1H3,(H,16,20).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide has a molecular weight of 335.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide is sourced from PubChem (CID 78687950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).