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

C12H22N4S — CID 114504950

IUPAC4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCN(C)CC1C
InChIInChI=1S/C12H22N4S/c1-4-5-11-13-14-12(17)16(11)10-6-7-15(3)8-9(10)2/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyJVGIBZJHSIUSSA-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.41
Rot. Bonds3

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

4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 114504950) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID114504950
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCN(C)CC1C
InChIInChI=1S/C12H22N4S/c1-4-5-11-13-14-12(17)16(11)10-6-7-15(3)8-9(10)2/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyJVGIBZJHSIUSSA-UHFFFAOYSA-N
XLogP2.41
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 114504950) is 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1C1CCN(C)CC1C.
What is the InChIKey of 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JVGIBZJHSIUSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-4-5-11-13-14-12(17)16(11)10-6-7-15(3)8-9(10)2/h9-10H,4-8H2,1-3H3,(H,14,17).
What are the key properties of 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpiperidin-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114504950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).