Geometry & MOs

Info

ID:	139321
PubChem CID:	52509713
Reduced:	BrFO2N3C14H17 (1)
Stoich.:	ABC2D3E14F17 (1)
Weight, g/mol:	367.108953
ΔH_f, kcal/mol:	-101.75
Dipole, Da:	2.13
IP(EA), eV:	-9.73(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2-amino-5-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N(CC=C)CC1=C(C=CC(=C1)Br)F)NC(=O)N

DOS

IR

Vibrations