3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine

C17H22N6S — CID 53192655

IUPAC3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine
SMILESCCn1cnnc1C1CCCN(Cc2cn[nH]c2-c2cccs2)C1
InChIInChI=1S/C17H22N6S/c1-2-23-12-19-21-17(23)13-5-3-7-22(10-13)11-14-9-18-20-16(14)15-6-4-8-24-15/h4,6,8-9,12-13H,2-3,5,7,10-11H2,1H3,(H,18,20)
InChIKeyNNUVLCQLXGQVNW-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.13
Rot. Bonds5

About 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine

3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine (PubChem CID 53192655) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine
PubChem CID53192655
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine
SMILESCCn1cnnc1C1CCCN(Cc2cn[nH]c2-c2cccs2)C1
InChIInChI=1S/C17H22N6S/c1-2-23-12-19-21-17(23)13-5-3-7-22(10-13)11-14-9-18-20-16(14)15-6-4-8-24-15/h4,6,8-9,12-13H,2-3,5,7,10-11H2,1H3,(H,18,20)
InChIKeyNNUVLCQLXGQVNW-UHFFFAOYSA-N
XLogP3.13
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine?
The IUPAC name of 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine (CID 53192655) is 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine is CCn1cnnc1C1CCCN(Cc2cn[nH]c2-c2cccs2)C1.
What is the InChIKey of 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine?
The InChIKey is NNUVLCQLXGQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-2-23-12-19-21-17(23)13-5-3-7-22(10-13)11-14-9-18-20-16(14)15-6-4-8-24-15/h4,6,8-9,12-13H,2-3,5,7,10-11H2,1H3,(H,18,20).
What are the key properties of 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine?
3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine has a molecular weight of 342.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-1,2,4-triazol-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 53192655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).