Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.


Organic compounds

Organoheterocyclic compounds



Calculated Property

kind Value Source
logP 2.84 ALOGPS
logS -3 ALOGPS
Water Solubility 2.08e-01 g/l ALOGPS
logP 2.44 ChemAxon
IUPAC Name 1-(3-methylphenyl)-1H-1,3-benzodiazol-5-amine ChemAxon
Traditional IUPAC Name 1-(3-methylphenyl)-1,3-benzodiazol-5-amine ChemAxon
Molecular Weight 223.2731 ChemAxon
Monoisotopic Weight 223.110947431 ChemAxon
SMILES CC1=CC=CC(=C1)N1C=NC2=CC(N)=CC=C12 ChemAxon
Molecular Formula C14H13N3 ChemAxon
InChI InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3 ChemAxon
Polar Surface Area (PSA) 43.84 ChemAxon
Refractivity 79.7 ChemAxon
Polarizability 24.96 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 6.77 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cytochrome P450 130 : in Mycobacterium tuberculosis