![CAS 123606-06-4 7-methylsulfanyl-3-nitro-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/123606-06-4.gif)
CAS RN: 123606-06-4
7-methylsulfanyl-3-nitro-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS123606-06-4
- Purity/Analytical Methods: >99.0%
123606-06-4 / 7-methylsulfanyl-3-nitro-6H-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
Basic Information
CAS
123606-06-4
Multi CAS
No
Molecular Formula
C5H4N6O3S
Molecular Weight
228.190000
Exact Mass
228.006559
SMILES
CSC1=NC2=NN=C(C(=O)N2N1)[N+](=O)[O-]
InChI
InChI=1S/C5H4N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,6,8,9)
InChIKey
IDVQGNMSSHPZSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
1
Molar refractivity
49.84
TPSA
119.08
LogP / Solubility
WLOGP
-0.56
MLOGP
-0.49
XLogP3
0.4
Consensus LogP
-0.22
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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