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

C19H15BrFN5 — CID 156557201

IUPAC8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccccc1)c1nc2nnc(C3CC3)n2c2cc(Br)c(F)cc12
InChIInChI=1S/C19H15BrFN5/c1-25(12-5-3-2-4-6-12)18-13-9-15(21)14(20)10-16(13)26-17(11-7-8-11)23-24-19(26)22-18/h2-6,9-11H,7-8H2,1H3
InChIKeyPBYVOZNQIHFBIZ-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.82
Rot. Bonds3

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

8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557201) has the molecular formula C19H15BrFN5 and a molecular weight of 412.27 g/mol. Its IUPAC name is 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557201
Molecular FormulaC19H15BrFN5
Molecular Weight412.27 g/mol
Exact Mass411.05
IUPAC Name8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccccc1)c1nc2nnc(C3CC3)n2c2cc(Br)c(F)cc12
InChIInChI=1S/C19H15BrFN5/c1-25(12-5-3-2-4-6-12)18-13-9-15(21)14(20)10-16(13)26-17(11-7-8-11)23-24-19(26)22-18/h2-6,9-11H,7-8H2,1H3
InChIKeyPBYVOZNQIHFBIZ-UHFFFAOYSA-N
XLogP4.82
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557201) is 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1ccccc1)c1nc2nnc(C3CC3)n2c2cc(Br)c(F)cc12.
What is the InChIKey of 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is PBYVOZNQIHFBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5/c1-25(12-5-3-2-4-6-12)18-13-9-15(21)14(20)10-16(13)26-17(11-7-8-11)23-24-19(26)22-18/h2-6,9-11H,7-8H2,1H3.
What are the key properties of 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 412.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-cyclopropyl-7-fluoro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).