Geometry & MOs

Info

ID:	429753
PubChem CID:	135169804
Reduced:	O2N3F4H13C16 (1)
Stoich.:	A2B3C4D13E16 (1)
Weight, g/mol:	481.122255
ΔH_f, kcal/mol:	-216.68
Dipole, Da:	4.94
IP(EA), eV:	-9.39(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzoxazol-4-yl)-N-[5-[(methylideneamino)methyl]-6-(triazol-2-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)/C(=C/N)/C(=NC1=C2C=CC=C(C2=CN=C1)F)C(F)(F)F

DOS

IR

Vibrations