![CAS 299921-59-8 4-[[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]METHYL]BENZONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/299921-59-8.png)
CAS RN: 299921-59-8
4-[[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]METHYL]BENZONITRILE
- Product code: SSC-133507
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 | Shenzhen | Inquiry |
299921-59-8 / 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
Basic Information
CAS
299921-59-8
Multi CAS
No
Molecular Formula
C10H8N4S2
Molecular Weight
248.300000
Exact Mass
248.019039
InChI
InChI=1S/C10H8N4S2/c11-5-7-1-3-8(4-2-7)6-15-10-14-13-9(12)16-10/h1-4H,6H2,(H2,12,13)
InChIKey
CVKQYFVIIWAGRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
65.04
TPSA
75.59
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2001066-82-4 Benzenamine, 4-(4H-1,2,4-triazol-4-yl)-N,N-bis[4-(4H-1,2,4-triazol-4-yl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2001066-82-4.png)
