[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone

C17H24N4OS — CID 46996901

IUPAC[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCCCCc1cn(CC2CCN(C(=O)c3ccsc3)CC2)nn1
InChIInChI=1S/C17H24N4OS/c1-2-3-4-16-12-21(19-18-16)11-14-5-8-20(9-6-14)17(22)15-7-10-23-13-15/h7,10,12-14H,2-6,8-9,11H2,1H3
InChIKeyZDYXQSSHAXTXTM-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.23
Rot. Bonds6

About [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone

[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 46996901) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID46996901
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCCCCc1cn(CC2CCN(C(=O)c3ccsc3)CC2)nn1
InChIInChI=1S/C17H24N4OS/c1-2-3-4-16-12-21(19-18-16)11-14-5-8-20(9-6-14)17(22)15-7-10-23-13-15/h7,10,12-14H,2-6,8-9,11H2,1H3
InChIKeyZDYXQSSHAXTXTM-UHFFFAOYSA-N
XLogP3.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 46996901) is [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone is CCCCc1cn(CC2CCN(C(=O)c3ccsc3)CC2)nn1.
What is the InChIKey of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is ZDYXQSSHAXTXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-2-3-4-16-12-21(19-18-16)11-14-5-8-20(9-6-14)17(22)15-7-10-23-13-15/h7,10,12-14H,2-6,8-9,11H2,1H3.
What are the key properties of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone?
[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 332.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 46996901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).