CAS RN: 6111-96-2
1H-1,2,3-Triazole, 5-methyl-1-phenyl-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250507 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS6111-96-2
- Purity/Analytical Methods: >99.0%
6111-96-2 / 5-methyl-1-phenyltriazole
Basic Information
CAS
6111-96-2
Multi CAS
No
Molecular Formula
C9H9N3
Molecular Weight
159.190000
Exact Mass
159.079647
InChI
InChI=1S/C9H9N3/c1-8-7-10-11-12(8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
UKIYPWRROBAKKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
46.1
TPSA
30.71
LogP / Solubility
WLOGP
1.58
MLOGP
1.38
XLogP3
1.7
Consensus LogP
1.55
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
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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