Nombre: 3-butyl-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-5-one

SMILES: CCCCC1=NNC(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

Molecular Processing

Molecular formula

C39H35N7O

Molecular weight

617.76

Exact mass

617.2903

XLogP

7.12

TPSA

94.28

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.154

Molar refractivity

183.86

Supplementary Information

InChIKey: DBIZNYHQKDVUMT-UHFFFAOYSA-N

Sinónimos

SCHEMBL7397504DBIZNYHQKDVUMT-UHFFFAOYSA-N5-n-Butyl-2,4-dihydro-4-[[2'-(N-trityltetrazol-5-yl)biphenyl-4-yl]methyl]-3H-1,2,4-triazol-3-one