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

C12H22N4OS — CID 114221440

IUPAC3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCC(OC)CC2C)n[nH]c1=S
InChIInChI=1S/C12H22N4OS/c1-4-6-16-11(13-14-12(16)18)15-7-5-10(17-3)8-9(15)2/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyWIQCCXOGBVAKEI-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.35
Rot. Bonds4

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

3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 114221440) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID114221440
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCC(OC)CC2C)n[nH]c1=S
InChIInChI=1S/C12H22N4OS/c1-4-6-16-11(13-14-12(16)18)15-7-5-10(17-3)8-9(15)2/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyWIQCCXOGBVAKEI-UHFFFAOYSA-N
XLogP2.35
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.35
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-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 43424255
3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 54989850
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62091285
3-(4-methoxypiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 43645255
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62973289
4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
CID 43645553
3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 43645519
4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 60974398
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
5,6-diethyl-3-[(2S,4S)-4-methoxy-2-methylpiperidin-1-yl]-1,2,4-triazine
CID 124872866
4-chloro-6-(4-methoxy-2-methylpiperidin-1-yl)-2-propylpyrimidine
CID 114221426

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 114221440) is 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCC(OC)CC2C)n[nH]c1=S.
What is the InChIKey of 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WIQCCXOGBVAKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-6-16-11(13-14-12(16)18)15-7-5-10(17-3)8-9(15)2/h9-10H,4-8H2,1-3H3,(H,14,18).
What are the key properties of 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 270.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114221440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).