Geometry & MOs

Info

ID:	39463
PubChem CID:	8140892
Reduced:	OSN5C21H29 (1)
Stoich.:	ABC5D21E29 (1)
Weight, g/mol:	396.184464
ΔH_f, kcal/mol:	22.73
Dipole, Da:	5.88
IP(EA), eV:	-7.59(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine

Drug info:

PubChemData

Smile

CCN1C(=NN=C1S[C@H](C)C(=O)NC2=CC=C(C=C2)N3CCCCC3)C4CC4

DOS

IR

Vibrations