3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine

C19H22N4S — CID 53192693

IUPAC3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine
SMILESc1ccc(Cn2cnnc2C2CCCN(Cc3ccsc3)C2)cc1
InChIInChI=1S/C19H22N4S/c1-2-5-16(6-3-1)12-23-15-20-21-19(23)18-7-4-9-22(13-18)11-17-8-10-24-14-17/h1-3,5-6,8,10,14-15,18H,4,7,9,11-13H2
InChIKeyPOMDGEBZSOSOMP-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.77
Rot. Bonds5

About 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine

3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine (PubChem CID 53192693) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine.

Molecular Properties

Compound Name3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine
PubChem CID53192693
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine
SMILESc1ccc(Cn2cnnc2C2CCCN(Cc3ccsc3)C2)cc1
InChIInChI=1S/C19H22N4S/c1-2-5-16(6-3-1)12-23-15-20-21-19(23)18-7-4-9-22(13-18)11-17-8-10-24-14-17/h1-3,5-6,8,10,14-15,18H,4,7,9,11-13H2
InChIKeyPOMDGEBZSOSOMP-UHFFFAOYSA-N
XLogP3.77
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine?
The IUPAC name of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine (CID 53192693) is 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine.
What is the SMILES notation for 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine?
The canonical SMILES for 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine is c1ccc(Cn2cnnc2C2CCCN(Cc3ccsc3)C2)cc1.
What is the InChIKey of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine?
The InChIKey is POMDGEBZSOSOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-2-5-16(6-3-1)12-23-15-20-21-19(23)18-7-4-9-22(13-18)11-17-8-10-24-14-17/h1-3,5-6,8,10,14-15,18H,4,7,9,11-13H2.
What are the key properties of 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine?
3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine has a molecular weight of 338.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-1,2,4-triazol-3-yl)-1-(thiophen-3-ylmethyl)piperidine is sourced from PubChem (CID 53192693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).