1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine

C18H19ClF2N6O — CID 169153844

IUPAC1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESCN1CCCC(Nc2nnc(-c3ccc(Cl)cc3OC(F)F)c3cncn23)C1
InChIInChI=1S/C18H19ClF2N6O/c1-26-6-2-3-12(9-26)23-18-25-24-16(14-8-22-10-27(14)18)13-5-4-11(19)7-15(13)28-17(20)21/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,23,25)
InChIKeyYZSSQULLUUFTPP-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.55
Rot. Bonds5

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

1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine (PubChem CID 169153844) has the molecular formula C18H19ClF2N6O and a molecular weight of 408.84 g/mol. Its IUPAC name is 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine
PubChem CID169153844
Molecular FormulaC18H19ClF2N6O
Molecular Weight408.84 g/mol
Exact Mass408.13
IUPAC Name1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESCN1CCCC(Nc2nnc(-c3ccc(Cl)cc3OC(F)F)c3cncn23)C1
InChIInChI=1S/C18H19ClF2N6O/c1-26-6-2-3-12(9-26)23-18-25-24-16(14-8-22-10-27(14)18)13-5-4-11(19)7-15(13)28-17(20)21/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,23,25)
InChIKeyYZSSQULLUUFTPP-UHFFFAOYSA-N
XLogP3.55
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine (CID 169153844) is 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine is CN1CCCC(Nc2nnc(-c3ccc(Cl)cc3OC(F)F)c3cncn23)C1.
What is the InChIKey of 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine?
The InChIKey is YZSSQULLUUFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N6O/c1-26-6-2-3-12(9-26)23-18-25-24-16(14-8-22-10-27(14)18)13-5-4-11(19)7-15(13)28-17(20)21/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,23,25).
What are the key properties of 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine?
1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine has a molecular weight of 408.84 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,5-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 169153844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).