Geometry & MOs

Info

ID:	140038
PubChem CID:	52635055
Reduced:	O2N3S3C16H27 (1)
Stoich.:	A2B3C3D16E27 (1)
Weight, g/mol:	350.214033
ΔH_f, kcal/mol:	-62.8
Dipole, Da:	4.72
IP(EA), eV:	-8.84(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyclopropyl-3-[2-[(1R,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole

Drug info:

PubChemData

Smile

CCCNC(=O)CSC1=NN=C(S1)SCCO[C@H]2CCCC[C@@H]2C

DOS

IR

Vibrations