CAS RN: 142321-23-1
1-(2-PROPYNYL)-1H-BENZOTRIAZOLE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250906 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS142321-23-1
- Purity/Analytical Methods: >99.0%
142321-23-1 / 1-prop-2-ynylbenzotriazole
Basic Information
CAS
142321-23-1
Multi CAS
No
Molecular Formula
C9H7N3
Molecular Weight
157.170000
Exact Mass
157.063997
SMILES
C#CCN1C2=CC=CC=C2N=N1
InChI
InChI=1S/C9H7N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h1,3-6H,7H2
InChIKey
HGIJKQXOOIWWGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
46.36
TPSA
30.71
LogP / Solubility
WLOGP
1.06
MLOGP
0.93
XLogP3
1.5
Consensus LogP
1.16
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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