Geometry & MOs

Info

ID:	177201
PubChem CID:	76146507
Reduced:	SO3N6H18C20 (1)
Stoich.:	AB3C6D18E20 (1)
Weight, g/mol:	401.148789
ΔH_f, kcal/mol:	66.5
Dipole, Da:	1.11
IP(EA), eV:	-9.19(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(1-benzyl-5-pyrrol-1-yltriazole-4-carbonyl)amino]benzoate

Drug info:

PubChemData

Smile

C1CC1N2C(=NN(C2=O)CCNC(=O)C3=NOC(=C3)C4=CC=CS4)C5=CN=CC=C5

DOS

IR

Vibrations