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4-Pyrido[3,4-e][1,2,4]triazin-3-yl-benzonitrile
ID: ALA79966
Cas Number: 121845-60-1
PubChem CID: 516609
Max Phase: Preclinical
Molecular Formula: C13H7N5
Molecular Weight: 233.23
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1ccc(-c2nnc3ccncc3n2)cc1
Standard InChI: InChI=1S/C13H7N5/c14-7-9-1-3-10(4-2-9)13-16-12-8-15-6-5-11(12)17-18-13/h1-6,8H
Standard InChI Key: KVYRBRIPUAHYGR-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 20 0 0 0 0 0 0 0 0999 V2000
4.1042 -2.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 -1.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -1.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -4.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6792 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 -2.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5375 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 7 1 0
5 1 1 0
6 8 3 0
7 5 1 0
8 13 1 0
9 2 1 0
10 15 1 0
11 9 1 0
12 9 2 0
13 16 2 0
14 7 2 0
15 5 2 0
16 12 1 0
17 11 2 0
18 10 2 0
3 4 2 0
14 18 1 0
17 13 1 0
M END
Associated Targets(non-human)
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: 233.23 | Molecular Weight (Monoisotopic): 233.0701 | AlogP: 1.96 | #Rotatable Bonds: 1 |
Polar Surface Area: 75.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 3.07 | CX LogP: 1.66 | CX LogD: 1.66 |
Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -1.65 |
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] |