![CAS 177653-76-8 4-METHYL-3-[(1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO]-4H-1,2,4-TRIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/177653-76-8.gif)
CAS RN: 177653-76-8
4-METHYL-3-[(1-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO]-4H-1,2,4-TRIAZOLE
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250813 | 5mg / 10mg / 25mg / 50mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS177653-76-8
- Purity/Analytical Methods: >99.0%
177653-76-8 / 4-methyl-3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1,2,4-triazole
Basic Information
CAS
177653-76-8
Multi CAS
No
Molecular Formula
C7H8N6O2S
Molecular Weight
240.250000
Exact Mass
240.042945
SMILES
CN1C=NC(=C1SC2=NN=CN2C)[N+](=O)[O-]
InChI
InChI=1S/C7H8N6O2S/c1-11-3-8-5(13(14)15)6(11)16-7-10-9-4-12(7)2/h3-4H,1-2H3
InChIKey
NMBDIMPYACLUDE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
8
Molar refractivity
54.99
TPSA
91.67
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.4
Consensus LogP
0.52
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75
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
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