Geometry & MOs

Info

ID:	206171
PubChem CID:	80217971
Reduced:	SN4C16H28 (1)
Stoich.:	AB4C16D28 (1)
Weight, g/mol:	312.161997
ΔH_f, kcal/mol:	8.02
Dipole, Da:	6.46
IP(EA), eV:	-8.31(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1(CCC(CC1)N(C)C2=NNC(=S)N2C3CCCC3)C

DOS

IR

Vibrations