4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine

C16H28N4S — CID 46993200

IUPAC4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine
SMILESCC(C)Cc1cn(C2CCN(C3CCSCC3)CC2)nn1
InChIInChI=1S/C16H28N4S/c1-13(2)11-14-12-20(18-17-14)16-3-7-19(8-4-16)15-5-9-21-10-6-15/h12-13,15-16H,3-11H2,1-2H3
InChIKeyHFPKOCMORMBNJK-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.01
Rot. Bonds4

About 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine

4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine (PubChem CID 46993200) has the molecular formula C16H28N4S and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine
PubChem CID46993200
Molecular FormulaC16H28N4S
Molecular Weight308.49 g/mol
Exact Mass308.20
IUPAC Name4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine
SMILESCC(C)Cc1cn(C2CCN(C3CCSCC3)CC2)nn1
InChIInChI=1S/C16H28N4S/c1-13(2)11-14-12-20(18-17-14)16-3-7-19(8-4-16)15-5-9-21-10-6-15/h12-13,15-16H,3-11H2,1-2H3
InChIKeyHFPKOCMORMBNJK-UHFFFAOYSA-N
XLogP3.01
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The IUPAC name of 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine (CID 46993200) is 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine.
What is the SMILES notation for 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The canonical SMILES for 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine is CC(C)Cc1cn(C2CCN(C3CCSCC3)CC2)nn1.
What is the InChIKey of 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The InChIKey is HFPKOCMORMBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-13(2)11-14-12-20(18-17-14)16-3-7-19(8-4-16)15-5-9-21-10-6-15/h12-13,15-16H,3-11H2,1-2H3.
What are the key properties of 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine has a molecular weight of 308.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)triazol-1-yl]-1-(thian-4-yl)piperidine is sourced from PubChem (CID 46993200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).