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

C10H18N4S — CID 62931950

IUPAC3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCC(C)(C)CC2)n[nH]c1=S
InChIInChI=1S/C10H18N4S/c1-10(2)4-6-14(7-5-10)8-11-12-9(15)13(8)3/h4-7H2,1-3H3,(H,12,15)
InChIKeyWZZZSFQWIHOHNS-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.10
Rot. Bonds1

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

3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 62931950) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID62931950
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCC(C)(C)CC2)n[nH]c1=S
InChIInChI=1S/C10H18N4S/c1-10(2)4-6-14(7-5-10)8-11-12-9(15)13(8)3/h4-7H2,1-3H3,(H,12,15)
InChIKeyWZZZSFQWIHOHNS-UHFFFAOYSA-N
XLogP2.10
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.10
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 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 62931950) is 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(N2CCC(C)(C)CC2)n[nH]c1=S.
What is the InChIKey of 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WZZZSFQWIHOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-10(2)4-6-14(7-5-10)8-11-12-9(15)13(8)3/h4-7H2,1-3H3,(H,12,15).
What are the key properties of 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 226.35 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperidin-1-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62931950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).