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

C11H16F3N5OS — CID 78761342

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C11H16F3N5OS/c1-4-18(5-7(2)3)8(20)6-21-10-17-16-9(19(10)15)11(12,13)14/h2,4-6,15H2,1,3H3
InChIKeyNDQPPZUWABVGEG-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.53
Rot. Bonds6

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 78761342) has the molecular formula C11H16F3N5OS and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID78761342
Molecular FormulaC11H16F3N5OS
Molecular Weight323.34 g/mol
Exact Mass323.10
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C11H16F3N5OS/c1-4-18(5-7(2)3)8(20)6-21-10-17-16-9(19(10)15)11(12,13)14/h2,4-6,15H2,1,3H3
InChIKeyNDQPPZUWABVGEG-UHFFFAOYSA-N
XLogP1.53
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 4797364
2-[[4-amino-5-(2-bromoprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 47357051
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7184052
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 46798962
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 38668333
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7183710
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 8521483
N-ethyl-N-(2-methylprop-2-enyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 47096035
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 40576832
N-ethyl-N-(2-methylprop-2-enyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 47095346
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7845629
N-ethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 78763267

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 78761342) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is NDQPPZUWABVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5OS/c1-4-18(5-7(2)3)8(20)6-21-10-17-16-9(19(10)15)11(12,13)14/h2,4-6,15H2,1,3H3.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 323.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 78761342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).