Geometry & MOs

Info

ID:	173439
PubChem CID:	75638204
Reduced:	ClFSN3O4H16C22 (1)
Stoich.:	ABCD3E4F16G22 (1)
Weight, g/mol:	395.17461
ΔH_f, kcal/mol:	-94.42
Dipole, Da:	5.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831706
Charge, e:	0

Chem-info

IUPAC name:

5-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

COC(=O)C1C(C(=C(N=C1[O-])SCC(=O)NC2=CC=C(C=C2)F)C#N)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations