4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

C16H24N4OS — CID 53192315

IUPAC4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
SMILESCOCCc1nc(C2CCN(Cc3sccc3C)CC2)n[nH]1
InChIInChI=1S/C16H24N4OS/c1-12-6-10-22-14(12)11-20-7-3-13(4-8-20)16-17-15(18-19-16)5-9-21-2/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,17,18,19)
InChIKeyXLEBTOBUWOQZMU-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.74
Rot. Bonds6

About 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine (PubChem CID 53192315) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
PubChem CID53192315
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
SMILESCOCCc1nc(C2CCN(Cc3sccc3C)CC2)n[nH]1
InChIInChI=1S/C16H24N4OS/c1-12-6-10-22-14(12)11-20-7-3-13(4-8-20)16-17-15(18-19-16)5-9-21-2/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,17,18,19)
InChIKeyXLEBTOBUWOQZMU-UHFFFAOYSA-N
XLogP2.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
The IUPAC name of 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine (CID 53192315) is 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine.
What is the SMILES notation for 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
The canonical SMILES for 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine is COCCc1nc(C2CCN(Cc3sccc3C)CC2)n[nH]1.
What is the InChIKey of 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
The InChIKey is XLEBTOBUWOQZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-12-6-10-22-14(12)11-20-7-3-13(4-8-20)16-17-15(18-19-16)5-9-21-2/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine has a molecular weight of 320.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine is sourced from PubChem (CID 53192315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).