9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline

C14H15BrN6 — CID 58476063

IUPAC9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCN1CCN(c2nc3ccc(Br)cc3c3ncnn23)CC1
InChIInChI=1S/C14H15BrN6/c1-19-4-6-20(7-5-19)14-18-12-3-2-10(15)8-11(12)13-16-9-17-21(13)14/h2-3,8-9H,4-7H2,1H3
InChIKeyXOTNODVLLGHTIK-UHFFFAOYSA-N
MW347.22 g/mol
LogP1.79
Rot. Bonds1

About 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline

9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 58476063) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID58476063
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC Name9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCN1CCN(c2nc3ccc(Br)cc3c3ncnn23)CC1
InChIInChI=1S/C14H15BrN6/c1-19-4-6-20(7-5-19)14-18-12-3-2-10(15)8-11(12)13-16-9-17-21(13)14/h2-3,8-9H,4-7H2,1H3
InChIKeyXOTNODVLLGHTIK-UHFFFAOYSA-N
XLogP1.79
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 58476063) is 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline is CN1CCN(c2nc3ccc(Br)cc3c3ncnn23)CC1.
What is the InChIKey of 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is XOTNODVLLGHTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c1-19-4-6-20(7-5-19)14-18-12-3-2-10(15)8-11(12)13-16-9-17-21(13)14/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline?
9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 347.22 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 58476063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).