5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline

C17H19N5 — CID 146107072

IUPAC5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline
SMILESc1cc(-n2cc(CC3CCCNC3)nn2)c2ccncc2c1
InChIInChI=1S/C17H19N5/c1-4-14-11-19-8-6-16(14)17(5-1)22-12-15(20-21-22)9-13-3-2-7-18-10-13/h1,4-6,8,11-13,18H,2-3,7,9-10H2
InChIKeyGJJVBTXTQXICNX-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.36
Rot. Bonds3

About 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline

5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline (PubChem CID 146107072) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline
PubChem CID146107072
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline
SMILESc1cc(-n2cc(CC3CCCNC3)nn2)c2ccncc2c1
InChIInChI=1S/C17H19N5/c1-4-14-11-19-8-6-16(14)17(5-1)22-12-15(20-21-22)9-13-3-2-7-18-10-13/h1,4-6,8,11-13,18H,2-3,7,9-10H2
InChIKeyGJJVBTXTQXICNX-UHFFFAOYSA-N
XLogP2.36
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline?
The IUPAC name of 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline (CID 146107072) is 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline.
What is the SMILES notation for 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline?
The canonical SMILES for 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline is c1cc(-n2cc(CC3CCCNC3)nn2)c2ccncc2c1.
What is the InChIKey of 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline?
The InChIKey is GJJVBTXTQXICNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-4-14-11-19-8-6-16(14)17(5-1)22-12-15(20-21-22)9-13-3-2-7-18-10-13/h1,4-6,8,11-13,18H,2-3,7,9-10H2.
What are the key properties of 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline?
5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline has a molecular weight of 293.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(piperidin-3-ylmethyl)triazol-1-yl]isoquinoline is sourced from PubChem (CID 146107072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).