![CAS 743445-05-8 2-[[(5,7-DIMETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)THIO]METHYL]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3285866.gif)
CAS RN: 743445-05-8
2-[[(5,7-DIMETHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL)THIO]METHYL]BENZOIC ACID
- Product code: SSC-183798
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
743445-05-8 / 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
Basic Information
CAS
743445-05-8
Multi CAS
No
Molecular Formula
C15H14N4O2S
Molecular Weight
314.400000
Exact Mass
314.083747
InChI
InChI=1S/C15H14N4O2S/c1-9-7-10(2)19-14(16-9)17-15(18-19)22-8-11-5-3-4-6-12(11)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)
InChIKey
YCTKSTRKDLGOGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
83.22
TPSA
80.38
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
((4-CHLORO-3-NITROPHENYL)SULFONYL)(2-MORPHOLIN-4-YLETHYL)AMINE
- CAS RN: 743452-14-4
- Product Code: SSC-183800
-
[[4-(4-METHOXYPHENYL)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID
- CAS RN: 743452-47-3
- Product Code: SSC-183801
-
-
6-CHLORO-4-(CHLOROMETHYL)-7-ETHYL-2H-CHROMEN-2-ONE
- CAS RN: 743452-53-1
- Product Code: SSC-183803
-
2-CHLORO-1-[1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ETHANONE
- CAS RN: 743453-21-6
- Product Code: SSC-183804
-
Benzoic acid, 2-[(3-bromophenyl)methoxy]-
- CAS RN: 743453-43-2
- Product Code: starshine_CAS743453-43-2
- Purity/Analytical method: >99.0%
![CAS 743452-47-3 [[4-(4-METHOXYPHENYL)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0288442.gif)
![CAS 743453-21-6 2-CHLORO-1-[1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]ETHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3479753.gif)
![CAS 743453-43-2 Benzoic acid, 2-[(3-bromophenyl)methoxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/743453-43-2.gif)