CAS RN: 1119505-52-0
1-Ethyl-1,2,3-benzotriazole-5-carbonitrile
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.20260219 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1119505-52-0
- Purity/Analytical Methods: >99.0%
1119505-52-0 / 1-ethylbenzotriazole-5-carbonitrile
1-Ethyl-1,2,3-benzotriazole-5-carbonitrile | 1-ethylbenzotriazole-5-carbonitrile | MFCD13881240
Basic Information
CAS
1119505-52-0
Multi CAS
No
Molecular Formula
C9H8N4
Molecular Weight
172.190000
Exact Mass
172.074896
SMILES
CCN1C2=C(C=C(C=C2)C#N)N=N1
InChI
InChI=1S/C9H8N4/c1-2-13-9-4-3-7(6-10)5-8(9)11-12-13/h3-5H,2H2,1H3
InChIKey
QXYWGWKUYHTRJX-UHFFFAOYSA-N
Synonyms
1-Ethyl-1,2,3-benzotriazole-5-carbonitrile
1-ethylbenzotriazole-5-carbonitrile
MFCD13881240
1-ethyl-1H-1,2,3-benzotriazole-5-carbonitrile
SCHEMBL19848478
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
47.92
TPSA
54.5
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-2.83
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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