3-Trifluoromethyl-pyrido[3,4-e][1,2,4]triazine

ID: ALA83493

Chembl Id: CHEMBL83493

Cas Number: 121845-48-5

PubChem CID: 516595

Max Phase: Preclinical

Molecular Formula: C7H3F3N4

Molecular Weight: 200.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1nnc2ccncc2n1

Standard InChI:  InChI=1S/C7H3F3N4/c8-7(9,10)6-12-5-3-11-2-1-4(5)13-14-6/h1-3H

Standard InChI Key:  FEIRGJXSTUPNRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA83493

   3-Trifluoromethyl-pyrido(3,4-e)(1,2,4)triazine

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: 200.12

Molecular Weight (Monoisotopic): 200.0310

AlogP: 1.44

#Rotatable Bonds: ┄

Polar Surface Area: 51.56

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.06

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: -1.47

References

1. Reich MF, Fabio PF, Lee VJ, Kuck NA, Testa RT..  (1989)  Pyrido[3,4-e]-1,2,4-triazines and related heterocycles as potential antifungal agents.,  32  (11): [PMID:2810336] [10.1021/jm00131a010]

Source

Source(1):

• Scientific Literature