3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C12H20N4OS — CID 90648217

IUPAC3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCSCCC(=O)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C12H20N4OS/c1-2-18-8-5-11(17)16-6-3-10(4-7-16)12-13-9-14-15-12/h9-10H,2-8H2,1H3,(H,13,14,15)
InChIKeyKYGCHHGLKUWROD-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.65
Rot. Bonds5

About 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 90648217) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID90648217
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCSCCC(=O)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C12H20N4OS/c1-2-18-8-5-11(17)16-6-3-10(4-7-16)12-13-9-14-15-12/h9-10H,2-8H2,1H3,(H,13,14,15)
InChIKeyKYGCHHGLKUWROD-UHFFFAOYSA-N
XLogP1.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-cyclopent-2-en-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 131945624
1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136513258
2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 136513251
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 118769757
pyrrolidin-1-yl-[5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 156606511
pyrrolidin-1-yl-[(3S,5S)-5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 133118108
N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96995556
N-(1-phenoxybutan-2-yl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75512643
(2S)-N-(cyclopentylcarbamoyl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanamide
CID 96928240
N-(cyclopentylcarbamoyl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanamide
CID 75424924
4-(azepan-1-yl)-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
CID 131940874
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 90648217) is 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is CCSCCC(=O)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KYGCHHGLKUWROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-18-8-5-11(17)16-6-3-10(4-7-16)12-13-9-14-15-12/h9-10H,2-8H2,1H3,(H,13,14,15).
What are the key properties of 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 268.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90648217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).