N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C13H9BrF3N5O — CID 133342606

IUPACN-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(Nc2cc(C(F)(F)F)nc3ncnn23)ccc1Br
InChIInChI=1S/C13H9BrF3N5O/c1-23-9-4-7(2-3-8(9)14)20-11-5-10(13(15,16)17)21-12-18-6-19-22(11)12/h2-6,20H,1H3
InChIKeyUVUKQLSRNLCZES-UHFFFAOYSA-N
MW388.15 g/mol
LogP3.66
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 133342606) has the molecular formula C13H9BrF3N5O and a molecular weight of 388.15 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID133342606
Molecular FormulaC13H9BrF3N5O
Molecular Weight388.15 g/mol
Exact Mass386.99
IUPAC NameN-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(Nc2cc(C(F)(F)F)nc3ncnn23)ccc1Br
InChIInChI=1S/C13H9BrF3N5O/c1-23-9-4-7(2-3-8(9)14)20-11-5-10(13(15,16)17)21-12-18-6-19-22(11)12/h2-6,20H,1H3
InChIKeyUVUKQLSRNLCZES-UHFFFAOYSA-N
XLogP3.66
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 133342606) is N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1cc(Nc2cc(C(F)(F)F)nc3ncnn23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UVUKQLSRNLCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5O/c1-23-9-4-7(2-3-8(9)14)20-11-5-10(13(15,16)17)21-12-18-6-19-22(11)12/h2-6,20H,1H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 388.15 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 133342606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).