CAS RN: 1204-91-7
1H-1,2,3-Triazole, 1-(4-nitrophenyl)-
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.20260130 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1204-91-7
- Purity/Analytical Methods: >99.0%
1204-91-7 / 1-(4-nitrophenyl)triazole
1-(4-nitrophenyl)-1h-1,2,3-triazole | DTXSID10520148 | RefChem:225524
Basic Information
CAS
1204-91-7
Multi CAS
No
Molecular Formula
C8H6N4O2
Molecular Weight
190.160000
Exact Mass
190.049075
SMILES
C1=CC(=CC=C1N2C=CN=N2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N4O2/c13-12(14)8-3-1-7(2-4-8)11-6-5-9-10-11/h1-6H
InChIKey
ZJBBZUJIVMYQNQ-UHFFFAOYSA-N
Synonyms
1-(4-nitrophenyl)-1h-1,2,3-triazole
DTXSID10520148
RefChem:225524
DTXCID30470954
1-(4-nitrophenyl)triazole
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
48.01
TPSA
73.85
LogP / Solubility
WLOGP
1.18
MLOGP
1.03
XLogP3
1.2
Consensus LogP
1.14
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-3.05
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
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