1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine

C15H28N4S — CID 50965937

IUPAC1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCSc1nnc(CC2CCN(CC(C)(C)C)CC2)n1C
InChIInChI=1S/C15H28N4S/c1-15(2,3)11-19-8-6-12(7-9-19)10-13-16-17-14(20-5)18(13)4/h12H,6-11H2,1-5H3
InChIKeyYGADIYHRUMRLDP-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.84
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine

1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 50965937) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID50965937
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCSc1nnc(CC2CCN(CC(C)(C)C)CC2)n1C
InChIInChI=1S/C15H28N4S/c1-15(2,3)11-19-8-6-12(7-9-19)10-13-16-17-14(20-5)18(13)4/h12H,6-11H2,1-5H3
InChIKeyYGADIYHRUMRLDP-UHFFFAOYSA-N
XLogP2.84
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 50965937) is 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine is CSc1nnc(CC2CCN(CC(C)(C)C)CC2)n1C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is YGADIYHRUMRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-15(2,3)11-19-8-6-12(7-9-19)10-13-16-17-14(20-5)18(13)4/h12H,6-11H2,1-5H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 296.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 50965937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).