3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine

C17H19N5S — CID 53192073

IUPAC3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESc1cncc(-c2n[nH]c(C3CCCN(Cc4ccsc4)C3)n2)c1
InChIInChI=1S/C17H19N5S/c1-3-14(9-18-6-1)16-19-17(21-20-16)15-4-2-7-22(11-15)10-13-5-8-23-12-13/h1,3,5-6,8-9,12,15H,2,4,7,10-11H2,(H,19,20,21)
InChIKeyJBDRIKWAMIOIGE-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.31
Rot. Bonds4

About 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine

3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 53192073) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID53192073
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESc1cncc(-c2n[nH]c(C3CCCN(Cc4ccsc4)C3)n2)c1
InChIInChI=1S/C17H19N5S/c1-3-14(9-18-6-1)16-19-17(21-20-16)15-4-2-7-22(11-15)10-13-5-8-23-12-13/h1,3,5-6,8-9,12,15H,2,4,7,10-11H2,(H,19,20,21)
InChIKeyJBDRIKWAMIOIGE-UHFFFAOYSA-N
XLogP3.31
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine (CID 53192073) is 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine is c1cncc(-c2n[nH]c(C3CCCN(Cc4ccsc4)C3)n2)c1.
What is the InChIKey of 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JBDRIKWAMIOIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-3-14(9-18-6-1)16-19-17(21-20-16)15-4-2-7-22(11-15)10-13-5-8-23-12-13/h1,3,5-6,8-9,12,15H,2,4,7,10-11H2,(H,19,20,21).
What are the key properties of 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine?
3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 325.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 53192073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).