Geometry & MOs

Info

ID:	133093
PubChem CID:	51474922
Reduced:	SO3N5H25C26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	397.120861
ΔH_f, kcal/mol:	-8.53
Dipole, Da:	5.98
IP(EA), eV:	-8.44(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C=NN=C2S[C@H](C)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4OC

DOS

IR

Vibrations