CAS RN: 1249780-66-2
1-Isopropyl-1H-1,2,3-triazole-4-carboxylic acid
- Product code: SSC-029393
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 | Shanghai | Inquiry |
1249780-66-2 / 1-propan-2-yltriazole-4-carboxylic acid
Basic Information
CAS
1249780-66-2
Multi CAS
No
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
SMILES
CC(C)N1C=C(N=N1)C(=O)O
InChI
InChI=1S/C6H9N3O2/c1-4(2)9-3-5(6(10)11)7-8-9/h3-4H,1-2H3,(H,10,11)
InChIKey
RUKMIOZCNDLJKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
37.37
TPSA
68.01
LogP / Solubility
WLOGP
0.56
MLOGP
0.48
XLogP3
0.3
Consensus LogP
0.45
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
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)
-3.27
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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