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

C9H13F3N4OS — CID 17419695

IUPAC2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C9H13F3N4OS/c1-3-4-13-6(17)5-18-8-15-14-7(16(8)2)9(10,11)12/h3-5H2,1-2H3,(H,13,17)
InChIKeyIHLNTUWYVJACJV-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.45
Rot. Bonds5

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

2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 17419695) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
PubChem CID17419695
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C9H13F3N4OS/c1-3-4-13-6(17)5-18-8-15-14-7(16(8)2)9(10,11)12/h3-5H2,1-2H3,(H,13,17)
InChIKeyIHLNTUWYVJACJV-UHFFFAOYSA-N
XLogP1.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451308
N-methyl-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451343
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2404744
N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4650449
2-(4-Ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 655295
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2403704
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]acetamide
CID 4833543
N-(1-cyano-1,2-dimethyl-propyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]acetamide
CID 9551871
N-cyclopentyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451150
N-Cyclopropyl-2-(4-methyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451306
N-cyclohexyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464282
N-cyclopropyl-2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466218

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (CID 17419695) is 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is IHLNTUWYVJACJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c1-3-4-13-6(17)5-18-8-15-14-7(16(8)2)9(10,11)12/h3-5H2,1-2H3,(H,13,17).
What are the key properties of 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 282.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 17419695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).