Geometry & MOs

Info

ID:	360214
PubChem CID:	127300857
Reduced:	ON7C21H27 (1)
Stoich.:	AB7C21D27 (1)
Weight, g/mol:	372.148078
ΔH_f, kcal/mol:	72.1
Dipole, Da:	5.11
IP(EA), eV:	-8.57(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=C(N=N2)C(=O)N3CCCN(CC3)CC4=CN(N=C4)C)C

DOS

IR

Vibrations