CAS RN: 331949-35-0
4,4-dimethyl-1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-one
Product Availability
Choose a grade to view its available package options.
10 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260204 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS331949-35-0
- Purity/Analytical Methods: >99.0%
331949-35-0 / 4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
Basic Information
CAS
331949-35-0
Multi CAS
Yes
Molecular Formula
C15H16N4O3
Molecular Weight
300.310000
Exact Mass
300.122240
InChI
InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3/b13-8-
InChIKey
VKSOIYNNOFGGES-JYRVWZFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
81.75
TPSA
90.92
LogP / Solubility
WLOGP
2.8
MLOGP
2.48
XLogP3
3.2
Consensus LogP
2.83
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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