Geometry & MOs

Info

ID:	312994
PubChem CID:	126610665
Reduced:	OSN5H13C14 (1)
Stoich.:	ABC5D13E14 (1)
Weight, g/mol:	275.109233
ΔH_f, kcal/mol:	74.14
Dipole, Da:	3.91
IP(EA), eV:	-8.86(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-1-en-2-ol

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC=C(C=C2)N3C=CN=C3

DOS

IR

Vibrations