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

C11H20N4S — CID 43424254

IUPAC3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCN1c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C11H20N4S/c1-8(2)15-10(12-13-11(15)16)14-7-5-4-6-9(14)3/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyZOOSYWJOJPKQBC-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.90
Rot. Bonds2

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

3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43424254) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43424254
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCN1c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C11H20N4S/c1-8(2)15-10(12-13-11(15)16)14-7-5-4-6-9(14)3/h8-9H,4-7H2,1-3H3,(H,13,16)
InChIKeyZOOSYWJOJPKQBC-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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

4H-1,2,4-Triazole-3-thiol, 5-amino-4-cyclohexyl-
CID 1255063
4-cyclohexyl-3-[methyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 60890454
4-cyclohexyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 61607810
4-cyclohexyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 61607988
4-cyclohexyl-3-[ethyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 61608023
4-cyclohexyl-3-[methyl(3,3,3-trifluoropropyl)amino]-1H-1,2,4-triazole-5-thione
CID 65537731
4-propan-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 65537927
4-propan-2-yl-3-[4-(trifluoromethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 65538497
4-cyclohexyl-3-[2,2-difluoroethyl(methyl)amino]-1H-1,2,4-triazole-5-thione
CID 116316525
2-[(2,6-Dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 4041756
4-Methyl-2-[(2-methylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 4373092
2-[(2-Ethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 4388522

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 43424254) is 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC1CCCCN1c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZOOSYWJOJPKQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-8(2)15-10(12-13-11(15)16)14-7-5-4-6-9(14)3/h8-9H,4-7H2,1-3H3,(H,13,16).
What are the key properties of 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-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 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).