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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
13980-76-2 / 1-(4-methoxyphenyl)-2H-tetrazole-5-thione
Basic Information
CAS
13980-76-2
Multi CAS
No
Molecular Formula
C8H8N4OS
Molecular Weight
208.240000
Exact Mass
208.041882
SMILES
COC1=CC=C(C=C1)N2C(=S)N=NN2
InChI
InChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)
InChIKey
UFALKIBIWOKBDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.1
TPSA
55.73
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
2.8
Consensus LogP
1.77
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.04
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
