![CAS 1626413-51-1 4-[4-(3-Nitro-phenyl)-[1,2,3]triazol-1-yl]-butylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1626413-51-1.gif)
CAS RN: 1626413-51-1
4-[4-(3-Nitro-phenyl)-[1,2,3]triazol-1-yl]-butylamine
- Product code: SSC-070071
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1626413-51-1 / 4-[4-(3-nitrophenyl)triazol-1-yl]butan-1-amine
Basic Information
CAS
1626413-51-1
Multi CAS
No
Molecular Formula
C12H15N5O2
Molecular Weight
261.280000
Exact Mass
261.122575
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CN(N=N2)CCCCN
InChI
InChI=1S/C12H15N5O2/c13-6-1-2-7-16-9-12(14-15-16)10-4-3-5-11(8-10)17(18)19/h3-5,8-9H,1-2,6-7,13H2
InChIKey
VUZNHJRCHGAGEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
70.4
TPSA
99.87
LogP / Solubility
WLOGP
1.59
MLOGP
1.41
XLogP3
0.9
Consensus LogP
1.3
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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