1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline

C15H16N6 — CID 68719653

IUPAC1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline
SMILESc1ccc2c(N3CCNCC3c3cn[nH]n3)nccc2c1
InChIInChI=1S/C15H16N6/c1-2-4-12-11(3-1)5-6-17-15(12)21-8-7-16-10-14(21)13-9-18-20-19-13/h1-6,9,14,16H,7-8,10H2,(H,18,19,20)
InChIKeyADFUGDRFAJKXRO-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.50
Rot. Bonds2

About 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline

1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline (PubChem CID 68719653) has the molecular formula C15H16N6 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline
PubChem CID68719653
Molecular FormulaC15H16N6
Molecular Weight280.33 g/mol
Exact Mass280.14
IUPAC Name1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline
SMILESc1ccc2c(N3CCNCC3c3cn[nH]n3)nccc2c1
InChIInChI=1S/C15H16N6/c1-2-4-12-11(3-1)5-6-17-15(12)21-8-7-16-10-14(21)13-9-18-20-19-13/h1-6,9,14,16H,7-8,10H2,(H,18,19,20)
InChIKeyADFUGDRFAJKXRO-UHFFFAOYSA-N
XLogP1.50
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline?
The IUPAC name of 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline (CID 68719653) is 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline is c1ccc2c(N3CCNCC3c3cn[nH]n3)nccc2c1.
What is the InChIKey of 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline?
The InChIKey is ADFUGDRFAJKXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c1-2-4-12-11(3-1)5-6-17-15(12)21-8-7-16-10-14(21)13-9-18-20-19-13/h1-6,9,14,16H,7-8,10H2,(H,18,19,20).
What are the key properties of 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline?
1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline has a molecular weight of 280.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2H-triazol-4-yl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 68719653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).