Geometry & MOs

Info

ID:	193397
PubChem CID:	78389611
Reduced:	O3N5C17H21 (1)
Stoich.:	A3B5C17D21 (1)
Weight, g/mol:	205.030983
ΔH_f, kcal/mol:	-102.77
Dipole, Da:	6.8
IP(EA), eV:	-9.7(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methyl-5-sulfanylidene-1,2,4-triazol-3-ylidene)cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1CC2C(CC1NC(=O)C3=CC=CC=C3)NC4C(N2)NC(=O)NC4=O

DOS

IR

Vibrations