Geometry & MOs

Info

ID:	324396
PubChem CID:	126677573
Reduced:	N20O23C106H162 (1)
Stoich.:	A20B23C106D162 (1)
Weight, g/mol:	265.00759
ΔH_f, kcal/mol:	-969.68
Dipole, Da:	31.5
IP(EA), eV:	-8.38(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-4-(iodomethyl)triazole

Drug info:

Smile

C[C@H]1C(=O)CC(=O)[C@@H](NN[C@H](C(=O)N[C@](CCC/C=C/CCCCCC[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CN1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CCC(=O)O)(C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C)(C)C(=O)CN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CNC(C)(C)C(=O)CN[C@@H](C)C(=O)CN[C@H](C)C(=O)N)CC(C)C)CCC(=O)N

DOS

IR

Vibrations