Geometry & MOs

Info

ID:	424989
PubChem CID:	135124728
Reduced:	O2N7C30H37 (1)
Stoich.:	A2B7C30D37 (1)
Weight, g/mol:	469.03612
ΔH_f, kcal/mol:	51.82
Dipole, Da:	2.11
IP(EA), eV:	-9.07(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(3-bromophenyl)-5-[2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2)CN3C=CN=C3CC4CCCCCC4)C5CC5C6=CN(N=N6)C

DOS

IR

Vibrations