2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione

C11H20N4S — CID 4041756

IUPAC2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCC1CCCC(C)N1Cn1ncn(C)c1=S
InChIInChI=1S/C11H20N4S/c1-9-5-4-6-10(2)14(9)8-15-11(16)13(3)7-12-15/h7,9-10H,4-6,8H2,1-3H3
InChIKeyTXDUKDIGBMQASO-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.17
Rot. Bonds2

About 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione

2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 4041756) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID4041756
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCC1CCCC(C)N1Cn1ncn(C)c1=S
InChIInChI=1S/C11H20N4S/c1-9-5-4-6-10(2)14(9)8-15-11(16)13(3)7-12-15/h7,9-10H,4-6,8H2,1-3H3
InChIKeyTXDUKDIGBMQASO-UHFFFAOYSA-N
XLogP2.17
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (CID 4041756) is 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is CC1CCCC(C)N1Cn1ncn(C)c1=S.
What is the InChIKey of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is TXDUKDIGBMQASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9-5-4-6-10(2)14(9)8-15-11(16)13(3)7-12-15/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 240.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 4041756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).