8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C17H13BrFN5 — CID 156557255

IUPAC8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(C)c3ccccc3)c3cc(F)c(Br)cc3n12
InChIInChI=1S/C17H13BrFN5/c1-10-21-22-17-20-16(23(2)11-6-4-3-5-7-11)12-8-14(19)13(18)9-15(12)24(10)17/h3-9H,1-2H3
InChIKeyCYLIYXGRCFHYLU-UHFFFAOYSA-N
MW386.23 g/mol
LogP4.26
Rot. Bonds2

About 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557255) has the molecular formula C17H13BrFN5 and a molecular weight of 386.23 g/mol. Its IUPAC name is 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557255
Molecular FormulaC17H13BrFN5
Molecular Weight386.23 g/mol
Exact Mass385.03
IUPAC Name8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(C)c3ccccc3)c3cc(F)c(Br)cc3n12
InChIInChI=1S/C17H13BrFN5/c1-10-21-22-17-20-16(23(2)11-6-4-3-5-7-11)12-8-14(19)13(18)9-15(12)24(10)17/h3-9H,1-2H3
InChIKeyCYLIYXGRCFHYLU-UHFFFAOYSA-N
XLogP4.26
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557255) is 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(C)c3ccccc3)c3cc(F)c(Br)cc3n12.
What is the InChIKey of 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is CYLIYXGRCFHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN5/c1-10-21-22-17-20-16(23(2)11-6-4-3-5-7-11)12-8-14(19)13(18)9-15(12)24(10)17/h3-9H,1-2H3.
What are the key properties of 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 386.23 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-N,1-dimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).