1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone

C15H26N4OS — CID 46990121

IUPAC1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCCCCc1cn(CC2CCN(C(=O)CSC)CC2)nn1
InChIInChI=1S/C15H26N4OS/c1-3-4-5-14-11-19(17-16-14)10-13-6-8-18(9-7-13)15(20)12-21-2/h11,13H,3-10,12H2,1-2H3
InChIKeyCDBBUYRQSIIOPP-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.22
Rot. Bonds7

About 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone

1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 46990121) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID46990121
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCCCCc1cn(CC2CCN(C(=O)CSC)CC2)nn1
InChIInChI=1S/C15H26N4OS/c1-3-4-5-14-11-19(17-16-14)10-13-6-8-18(9-7-13)15(20)12-21-2/h11,13H,3-10,12H2,1-2H3
InChIKeyCDBBUYRQSIIOPP-UHFFFAOYSA-N
XLogP2.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone (CID 46990121) is 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone is CCCCc1cn(CC2CCN(C(=O)CSC)CC2)nn1.
What is the InChIKey of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is CDBBUYRQSIIOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-3-4-5-14-11-19(17-16-14)10-13-6-8-18(9-7-13)15(20)12-21-2/h11,13H,3-10,12H2,1-2H3.
What are the key properties of 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 310.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 46990121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).