9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline

C14H14BrFN6 — CID 58475496

IUPAC9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(Br)c(F)cc3nc(N3CCNCC3)n2n1
InChIInChI=1S/C14H14BrFN6/c1-8-18-13-9-6-10(15)11(16)7-12(9)19-14(22(13)20-8)21-4-2-17-3-5-21/h6-7,17H,2-5H2,1H3
InChIKeyWLSAUOAGTZPXAQ-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.90
Rot. Bonds1

About 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline

9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 58475496) has the molecular formula C14H14BrFN6 and a molecular weight of 365.21 g/mol. Its IUPAC name is 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID58475496
Molecular FormulaC14H14BrFN6
Molecular Weight365.21 g/mol
Exact Mass364.04
IUPAC Name9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3cc(Br)c(F)cc3nc(N3CCNCC3)n2n1
InChIInChI=1S/C14H14BrFN6/c1-8-18-13-9-6-10(15)11(16)7-12(9)19-14(22(13)20-8)21-4-2-17-3-5-21/h6-7,17H,2-5H2,1H3
InChIKeyWLSAUOAGTZPXAQ-UHFFFAOYSA-N
XLogP1.90
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline (CID 58475496) is 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3cc(Br)c(F)cc3nc(N3CCNCC3)n2n1.
What is the InChIKey of 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is WLSAUOAGTZPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6/c1-8-18-13-9-6-10(15)11(16)7-12(9)19-14(22(13)20-8)21-4-2-17-3-5-21/h6-7,17H,2-5H2,1H3.
What are the key properties of 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline?
9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 365.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-fluoro-2-methyl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 58475496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).