3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C12H22N4OS — CID 54989850

IUPAC3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCC(OCC)C2)n[nH]c1=S
InChIInChI=1S/C12H22N4OS/c1-3-7-16-11(13-14-12(16)18)15-8-5-6-10(9-15)17-4-2/h10H,3-9H2,1-2H3,(H,14,18)
InChIKeySEABLYHDVMZIQA-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.36
Rot. Bonds5

About 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 54989850) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID54989850
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCC(OCC)C2)n[nH]c1=S
InChIInChI=1S/C12H22N4OS/c1-3-7-16-11(13-14-12(16)18)15-8-5-6-10(9-15)17-4-2/h10H,3-9H2,1-2H3,(H,14,18)
InChIKeySEABLYHDVMZIQA-UHFFFAOYSA-N
XLogP2.36
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62973289
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62091285
4-cyclopentyl-3-(3-methoxypiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 102965929
3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 114221440
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 61224454
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 64580175
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 114538847
5-(3-ethoxypiperidin-1-yl)-4-methyl-1,2-thiazol-3-amine
CID 103361875
4-(2-cyclopentyloxyethyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 63826502

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 54989850) is 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCCC(OCC)C2)n[nH]c1=S.
What is the InChIKey of 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SEABLYHDVMZIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-3-7-16-11(13-14-12(16)18)15-8-5-6-10(9-15)17-4-2/h10H,3-9H2,1-2H3,(H,14,18).
What are the key properties of 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 270.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54989850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).