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

C19H17BrFN5 — CID 156537522

IUPAC8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)c1nnc2nc(N(C)c3ccccc3)c3cc(F)c(Br)cc3n12
InChIInChI=1S/C19H17BrFN5/c1-11(2)17-23-24-19-22-18(25(3)12-7-5-4-6-8-12)13-9-15(21)14(20)10-16(13)26(17)19/h4-11H,1-3H3
InChIKeyUFGBLXHZYZTNAQ-UHFFFAOYSA-N
MW414.28 g/mol
LogP5.07
Rot. Bonds3

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

8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537522) has the molecular formula C19H17BrFN5 and a molecular weight of 414.28 g/mol. Its IUPAC name is 8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537522
Molecular FormulaC19H17BrFN5
Molecular Weight414.28 g/mol
Exact Mass413.07
IUPAC Name8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)c1nnc2nc(N(C)c3ccccc3)c3cc(F)c(Br)cc3n12
InChIInChI=1S/C19H17BrFN5/c1-11(2)17-23-24-19-22-18(25(3)12-7-5-4-6-8-12)13-9-15(21)14(20)10-16(13)26(17)19/h4-11H,1-3H3
InChIKeyUFGBLXHZYZTNAQ-UHFFFAOYSA-N
XLogP5.07
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.28
LogP ≤ 55.07
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-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537522) is 8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)c1nnc2nc(N(C)c3ccccc3)c3cc(F)c(Br)cc3n12.
What is the InChIKey of 8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is UFGBLXHZYZTNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5/c1-11(2)17-23-24-19-22-18(25(3)12-7-5-4-6-8-12)13-9-15(21)14(20)10-16(13)26(17)19/h4-11H,1-3H3.
What are the key properties of 8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-bromo-7-fluoro-N-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 414.28 g/mol, XLogP of 5.07, 3 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-methyl-N-phenyl-1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).