2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C9H12F3N5OS — CID 47023521

IUPAC2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N5OS/c1-2-3-17-7(13)15-16-8(17)19-4-6(18)14-5-9(10,11)12/h2H,1,3-5H2,(H2,13,15)(H,14,18)
InChIKeyJSPJHIOUPKISQL-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.82
Rot. Bonds6

About 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 47023521) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID47023521
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N5OS/c1-2-3-17-7(13)15-16-8(17)19-4-6(18)14-5-9(10,11)12/h2H,1,3-5H2,(H2,13,15)(H,14,18)
InChIKeyJSPJHIOUPKISQL-UHFFFAOYSA-N
XLogP0.82
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 47023521) is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is C=CCn1c(N)nnc1SCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JSPJHIOUPKISQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5OS/c1-2-3-17-7(13)15-16-8(17)19-4-6(18)14-5-9(10,11)12/h2H,1,3-5H2,(H2,13,15)(H,14,18).
What are the key properties of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 295.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 47023521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).