Geometry & MOs

Info

ID:	140175
PubChem CID:	52658100
Reduced:	ON2S2C18H24 (1)
Stoich.:	AB2C2D18E24 (1)
Weight, g/mol:	459.106664
ΔH_f, kcal/mol:	-11.19
Dipole, Da:	3.97
IP(EA), eV:	-8.91(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[4-(4-chlorophenyl)-5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

Drug info:

PubChemData

Smile

CCN(CC1=CC=CS1)C(=O)N[C@H](C2CCCC2)C3=CC=CS3

DOS

IR

Vibrations