![CAS 1627-30-1 4-METHYL-2H-[1,2,4]TRIAZINE-3,5-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1627-30-1.gif)
CAS RN: 1627-30-1
4-METHYL-2H-[1,2,4]TRIAZINE-3,5-DIONE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1627-30-1
- Purity/Analytical Methods: >99.0%
1627-30-1 / 4-methyl-2H-1,2,4-triazine-3,5-dione
Basic Information
CAS
1627-30-1
Multi CAS
No
Molecular Formula
C4H5N3O2
Molecular Weight
127.100000
Exact Mass
127.038176
SMILES
CN1C(=O)C=NNC1=O
InChI
InChI=1S/C4H5N3O2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)
InChIKey
XEMKAWDHPYXCKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
4
H-bond donors
1
Molar refractivity
30.1
TPSA
67.75
LogP / Solubility
WLOGP
-1.53
MLOGP
-1.36
XLogP3
-0.7
Consensus LogP
-1.2
Log S (ESOL)
-0.16
Class (ESOL)
Very soluble
Log S (Ali)
0.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.78
Class (SILICOS-IT)
Highly 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)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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