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CAS 660417-22-1 4-CYCLOPROPYL-5-THIEN-2-YL-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 660417-22-1

4-CYCLOPROPYL-5-THIEN-2-YL-4H-1,2,4-TRIAZOLE-3-THIOL

  • Product code: SSC-175685
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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: 0.25g
  • 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 660417-22-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

660417-22-1 / 4-cyclopropyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

Standard CAS: 660417-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
660417-22-1
Multi CAS
No
Molecular Formula
C9H9N3S2
Molecular Weight
223.300000
Exact Mass
223.023790
InChI
InChI=1S/C9H9N3S2/c13-9-11-10-8(7-2-1-5-14-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,13)
InChIKey
XNQIVODBVLOPRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59
TPSA
33.61

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
2.2
Consensus LogP
2.62
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-1.95

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

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