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

C11H20N4S — CID 43424260

IUPAC3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCN(c2n[nH]c(=S)n2C(C)C)CC1
InChIInChI=1S/C11H20N4S/c1-8(2)15-10(12-13-11(15)16)14-6-4-9(3)5-7-14/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyRGMRWLKHZKVHNB-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.76
Rot. Bonds2

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

3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43424260) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43424260
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCN(c2n[nH]c(=S)n2C(C)C)CC1
InChIInChI=1S/C11H20N4S/c1-8(2)15-10(12-13-11(15)16)14-6-4-9(3)5-7-14/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyRGMRWLKHZKVHNB-UHFFFAOYSA-N
XLogP2.76
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.76
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-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 43424260) is 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC1CCN(c2n[nH]c(=S)n2C(C)C)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RGMRWLKHZKVHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-8(2)15-10(12-13-11(15)16)14-6-4-9(3)5-7-14/h8-9H,4-7H2,1-3H3,(H,13,16).
What are the key properties of 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 240.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).