CAS RN: 1260665-09-5
1-(Tert-Butyl)-1H-1,2,3-triazole-4-carboxylic acid
- Product code: SSC-031811
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: 10g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1260665-09-5 / 1-tert-butyltriazole-4-carboxylic acid
Basic Information
CAS
1260665-09-5
Multi CAS
No
Molecular Formula
C7H11N3O2
Molecular Weight
169.180000
Exact Mass
169.085127
SMILES
CC(C)(C)N1C=C(N=N1)C(=O)O
InChI
InChI=1S/C7H11N3O2/c1-7(2,3)10-4-5(6(11)12)8-9-10/h4H,1-3H3,(H,11,12)
InChIKey
MNFXHDKCPWMRCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.98
TPSA
68.01
LogP / Solubility
WLOGP
0.73
MLOGP
0.64
XLogP3
0.4
Consensus LogP
0.59
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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