![CAS 116056-05-4 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole(SALTDATA: HCl) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/116056-05-4.gif)
CAS RN: 116056-05-4
6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole(SALTDATA: HCl)
- Product code: SSC-016138
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 | Hong Kong | Inquiry |
116056-05-4 / 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole | MFCD14702916 | 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole(SALTDATA: HCl)
Basic Information
CAS
116056-05-4
Multi CAS
Yes
Molecular Formula
C5H7N3
Molecular Weight
109.130000
Exact Mass
109.063997
SMILES
C1CC2=NN=CN2C1
InChI
InChI=1S/C5H7N3/c1-2-5-7-6-4-8(5)3-1/h4H,1-3H2
InChIKey
BRXYDRIZVHRXCQ-UHFFFAOYSA-N
Synonyms
6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
MFCD14702916
6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole(SALTDATA: HCl)
5H,6H,7H-PYRROLO[2,1-C][1,2,4]TRIAZOLE
SCHEMBL348289
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.6
H-bond acceptors
3
Molar refractivity
28.34
TPSA
30.71
LogP / Solubility
WLOGP
0.22
MLOGP
0.19
XLogP3
-0.2
Consensus LogP
0.07
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very 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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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