4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

C13H22N4S — CID 62205239

IUPAC4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCC1CCN(c2n[nH]c(=S)n2C2CC2)CC1
InChIInChI=1S/C13H22N4S/c1-2-3-10-6-8-16(9-7-10)12-14-15-13(18)17(12)11-4-5-11/h10-11H,2-9H2,1H3,(H,15,18)
InChIKeyMBOQGGILKQZVSL-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.29
Rot. Bonds4

About 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 62205239) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID62205239
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCC1CCN(c2n[nH]c(=S)n2C2CC2)CC1
InChIInChI=1S/C13H22N4S/c1-2-3-10-6-8-16(9-7-10)12-14-15-13(18)17(12)11-4-5-11/h10-11H,2-9H2,1H3,(H,15,18)
InChIKeyMBOQGGILKQZVSL-UHFFFAOYSA-N
XLogP3.29
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645547
4-cyclopropyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 63007673
4-cyclopentyl-3-(4,4-diethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63408936
4-cyclopentyl-3-[4-(dimethylamino)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 43645264
3-(8-azaspiro[4.5]decan-8-yl)-4-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 63159233
4-cyclopentyl-3-[4-(2-methylpropyl)piperazin-1-yl]-1H-1,2,4-triazole-5-thione
CID 62776225
4-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63633608
4-cyclopropyl-3-(3-phenylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 62131588
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62091285
3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
4-cyclohexyl-3-(2-ethylazepan-1-yl)-1H-1,2,4-triazole-5-thione
CID 104691211
4-cyclopentyl-3-(3-methoxypiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 102965929

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 62205239) is 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CCCC1CCN(c2n[nH]c(=S)n2C2CC2)CC1.
What is the InChIKey of 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MBOQGGILKQZVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-2-3-10-6-8-16(9-7-10)12-14-15-13(18)17(12)11-4-5-11/h10-11H,2-9H2,1H3,(H,15,18).
What are the key properties of 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(4-propylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62205239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).