![CAS 116056-07-6 3H-Pyrrolo[2,1-c]-1,2,4-triazol-3-one,2,5,6,7-tetrahydro-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/116056-07-6.gif)
CAS RN: 116056-07-6
3H-Pyrrolo[2,1-c]-1,2,4-triazol-3-one,2,5,6,7-tetrahydro-(9CI)
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251119 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250517 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250122 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20260312 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20251007 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS116056-07-6
- Purity/Analytical Methods: >99.0%
116056-07-6 / 2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
6,7-dihydro-2H-pyrrolo[2,1-c][1,2,4]triazol-3(5H)-one | MFCD15203777 | 3H-Pyrrolo[2,1-c]-1,2,4-triazol-3-one,2,5,6,7-tetrahydro-(9CI)
Basic Information
CAS
116056-07-6
Multi CAS
Yes
Molecular Formula
C5H7N3O
Molecular Weight
125.130000
Exact Mass
125.058912
SMILES
C1CC2=NNC(=O)N2C1
InChI
InChI=1S/C5H7N3O/c9-5-7-6-4-2-1-3-8(4)5/h1-3H2,(H,7,9)
InChIKey
WTMDBOJIFXBWBL-UHFFFAOYSA-N
Synonyms
6,7-dihydro-2H-pyrrolo[2,1-c][1,2,4]triazol-3(5H)-one
MFCD15203777
3H-Pyrrolo[2,1-c]-1,2,4-triazol-3-one,2,5,6,7-tetrahydro-(9CI)
2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
31.17
TPSA
50.68
LogP / Solubility
WLOGP
-0.48
MLOGP
-0.43
XLogP3
-0.6
Consensus LogP
-0.5
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.07
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.83
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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