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CAS 1453186-95-2 8-Isopropyl-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4-ol molecular structure lightbox
CAS RN: 1453186-95-2

8-Isopropyl-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-4-ol

  • Product code: SSC-056656
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1453186-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1453186-95-2 / 2-methylsulfanyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

Standard CAS: 1453186-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1453186-95-2
Multi CAS
No
Molecular Formula
C9H12N4OS
Molecular Weight
224.290000
Exact Mass
224.073182
SMILES
CC(C)C1=C2N=C(NC(=O)N2N=C1)SC
InChI
InChI=1S/C9H12N4OS/c1-5(2)6-4-10-13-7(6)11-8(15-3)12-9(13)14/h4-5H,1-3H3,(H,11,12,14)
InChIKey
MTGOAOABFUSGKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.48
TPSA
63.05

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.8
Consensus LogP
1.39
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.19

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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