5-(3-Methoxy-phenyl)-2H-tetrazole

ID: ALA276965

Cas Number: 73096-36-3

PubChem CID: 3498447

Product Number: H708709, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H8N4O

Molecular Weight: 176.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nn[nH]n2)c1

Standard InChI:  InChI=1S/C8H8N4O/c1-13-7-4-2-3-6(5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)

Standard InChI Key:  KVMUPWSDGZTZGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.3250    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    1.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    0.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    1.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    1.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  1  1  0
  4  1  2  0
  5  4  1  0
  6  1  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  6  2  0
 11 10  1  0
 12 11  2  0
 13  9  1  0
  2  5  1  0
 12  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA276965

   5-(3-Methoxyphenyl)-2H-Tetrazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 176.18

Molecular Weight (Monoisotopic): 176.0698

AlogP: 0.88

#Rotatable Bonds: 2

Polar Surface Area: 63.69

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.88

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.74

Np Likeness Score: -1.68

References

1. Master HE, Khan SI, Poojari KA..  (2003)  Synthesis of low molecular weight compounds with complement inhibition activity.,  13  (7): [PMID:12657256] [10.1016/s0960-894x(03)00112-4]

Source

Source(1):

• Scientific Literature