8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline

C16H16BrN5 — CID 133306134

IUPAC8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline
SMILESBrc1cccc2c(N3CCC(n4cncn4)CC3)ccnc12
InChIInChI=1S/C16H16BrN5/c17-14-3-1-2-13-15(4-7-19-16(13)14)21-8-5-12(6-9-21)22-11-18-10-20-22/h1-4,7,10-12H,5-6,8-9H2
InChIKeyNZWNLTQZCZPUDI-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.43
Rot. Bonds2

About 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline

8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline (PubChem CID 133306134) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline.

Molecular Properties

Compound Name8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline
PubChem CID133306134
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline
SMILESBrc1cccc2c(N3CCC(n4cncn4)CC3)ccnc12
InChIInChI=1S/C16H16BrN5/c17-14-3-1-2-13-15(4-7-19-16(13)14)21-8-5-12(6-9-21)22-11-18-10-20-22/h1-4,7,10-12H,5-6,8-9H2
InChIKeyNZWNLTQZCZPUDI-UHFFFAOYSA-N
XLogP3.43
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline?
The IUPAC name of 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline (CID 133306134) is 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline.
What is the SMILES notation for 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline?
The canonical SMILES for 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline is Brc1cccc2c(N3CCC(n4cncn4)CC3)ccnc12.
What is the InChIKey of 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline?
The InChIKey is NZWNLTQZCZPUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c17-14-3-1-2-13-15(4-7-19-16(13)14)21-8-5-12(6-9-21)22-11-18-10-20-22/h1-4,7,10-12H,5-6,8-9H2.
What are the key properties of 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline?
8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline has a molecular weight of 358.24 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline is sourced from PubChem (CID 133306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).