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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
119192-09-5 / 1-[(4-nitrophenyl)methyl]-1,2,4-triazole
1-(4-nitrobenzyl)-1H-1,2,4-triazole | RefChem:425959 | 601-587-1
Basic Information
CAS
119192-09-5
Multi CAS
No
Molecular Formula
C9H8N4O2
Molecular Weight
204.190000
Exact Mass
204.064726
SMILES
C1=CC(=CC=C1CN2C=NC=N2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2
InChIKey
NVRYCUYVBBCXHT-UHFFFAOYSA-N
Synonyms
1-(4-nitrobenzyl)-1H-1,2,4-triazole
RefChem:425959
601-587-1
1-[(4-Nitrophenyl)methyl]-1H-1,2,4-triazole
1-(4-Nitrobenzyl)-1,2,4-triazole
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
52.22
TPSA
73.85
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
0.7
Consensus LogP
1.01
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
