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

C18H20N6 — CID 110244523

IUPAC3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESc1cncc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)n2)c1
InChIInChI=1S/C18H20N6/c1-2-16(12-20-7-1)18-21-17(22-23-18)15-5-10-24(11-6-15)13-14-3-8-19-9-4-14/h1-4,7-9,12,15H,5-6,10-11,13H2,(H,21,22,23)
InChIKeyVAYRBUKPRIKOGE-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.64
Rot. Bonds4

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

3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 110244523) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID110244523
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESc1cncc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)n2)c1
InChIInChI=1S/C18H20N6/c1-2-16(12-20-7-1)18-21-17(22-23-18)15-5-10-24(11-6-15)13-14-3-8-19-9-4-14/h1-4,7-9,12,15H,5-6,10-11,13H2,(H,21,22,23)
InChIKeyVAYRBUKPRIKOGE-UHFFFAOYSA-N
XLogP2.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine (CID 110244523) is 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine is c1cncc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)n2)c1.
What is the InChIKey of 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VAYRBUKPRIKOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-2-16(12-20-7-1)18-21-17(22-23-18)15-5-10-24(11-6-15)13-14-3-8-19-9-4-14/h1-4,7-9,12,15H,5-6,10-11,13H2,(H,21,22,23).
What are the key properties of 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine?
3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 320.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 110244523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).