Geometry & MOs

Info

ID:	36751
PubChem CID:	8012192
Reduced:	O2N5C22H23 (1)
Stoich.:	A2B5C22D23 (1)
Weight, g/mol:	336.142011
ΔH_f, kcal/mol:	1.59
Dipole, Da:	5.53
IP(EA), eV:	-8.59(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)C(=O)C3=NC4=CC=CC=C4N=C3

DOS

IR

Vibrations