2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

C11H19N5OS — CID 2339943

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2n[nH]c(N)n2)C1
InChIInChI=1S/C11H19N5OS/c1-7-3-8(2)5-16(4-7)9(17)6-18-11-13-10(12)14-15-11/h7-8H,3-6H2,1-2H3,(H3,12,13,14,15)/t7-,8+
InChIKeyVPOGGJSYKJIIQK-OCAPTIKFSA-N
MW269.37 g/mol
LogP0.98
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 2339943) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID2339943
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CSc2n[nH]c(N)n2)C1
InChIInChI=1S/C11H19N5OS/c1-7-3-8(2)5-16(4-7)9(17)6-18-11-13-10(12)14-15-11/h7-8H,3-6H2,1-2H3,(H3,12,13,14,15)/t7-,8+
InChIKeyVPOGGJSYKJIIQK-OCAPTIKFSA-N
XLogP0.98
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(piperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 566413
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 2339773
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 2383058
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4137923
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 24818215
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 5060150
2-[[4-Amino-5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4845047
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 38793824
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 38793828
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 42956223
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(azepan-1-yl)ethanone
CID 757552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2414940

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 2339943) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CSc2n[nH]c(N)n2)C1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is VPOGGJSYKJIIQK-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-7-3-8(2)5-16(4-7)9(17)6-18-11-13-10(12)14-15-11/h7-8H,3-6H2,1-2H3,(H3,12,13,14,15)/t7-,8+.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 269.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2339943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).