1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine

C18H18BrF3N6 — CID 176769633

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(Br)cc3C(F)(F)F)c3cncn23)C1
InChIInChI=1S/C18H18BrF3N6/c1-27-6-2-3-12(9-27)24-17-26-25-16(15-8-23-10-28(15)17)13-5-4-11(19)7-14(13)18(20,21)22/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeySMZPQNBQNOYEMP-GFCCVEGCSA-N
MW455.28 g/mol
LogP4.08
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine (PubChem CID 176769633) has the molecular formula C18H18BrF3N6 and a molecular weight of 455.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
PubChem CID176769633
Molecular FormulaC18H18BrF3N6
Molecular Weight455.28 g/mol
Exact Mass454.07
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(Br)cc3C(F)(F)F)c3cncn23)C1
InChIInChI=1S/C18H18BrF3N6/c1-27-6-2-3-12(9-27)24-17-26-25-16(15-8-23-10-28(15)17)13-5-4-11(19)7-14(13)18(20,21)22/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeySMZPQNBQNOYEMP-GFCCVEGCSA-N
XLogP4.08
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine (CID 176769633) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine is CN1CCC[C@@H](Nc2nnc(-c3ccc(Br)cc3C(F)(F)F)c3cncn23)C1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The InChIKey is SMZPQNBQNOYEMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18BrF3N6/c1-27-6-2-3-12(9-27)24-17-26-25-16(15-8-23-10-28(15)17)13-5-4-11(19)7-14(13)18(20,21)22/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,24,26)/t12-/m1/s1.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine has a molecular weight of 455.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 176769633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).