2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C11H16F3N5OS — CID 7845629

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC1
InChIInChI=1S/C11H16F3N5OS/c1-7-2-4-18(5-3-7)8(20)6-21-10-17-16-9(19(10)15)11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyRJBDAJDTIBYQQC-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.36
Rot. Bonds3

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 7845629) 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]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID7845629
Molecular FormulaC11H16F3N5OS
Molecular Weight323.34 g/mol
Exact Mass323.10
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC1
InChIInChI=1S/C11H16F3N5OS/c1-7-2-4-18(5-3-7)8(20)6-21-10-17-16-9(19(10)15)11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyRJBDAJDTIBYQQC-UHFFFAOYSA-N
XLogP1.36
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 8521483
2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 124718788
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2429111
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 7845385
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 16597358
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 78811886
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 78765104
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 9273096
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7630926
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31715031
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7427219
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7989596

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 7845629) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is RJBDAJDTIBYQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5OS/c1-7-2-4-18(5-3-7)8(20)6-21-10-17-16-9(19(10)15)11(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 323.34 g/mol, XLogP of 1.36, 3 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]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 7845629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).