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CAS 503-89-9 5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-OL molecular structure lightbox
CAS RN: 503-89-9

5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-OL

  • Product code: SSC-156754
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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 503-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

503-89-9 / 5-sulfanylidene-1,2,4-triazolidin-3-one

Standard CAS: 503-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
503-89-9
Multi CAS
Yes
Molecular Formula
C2H3N3OS
Molecular Weight
117.130000
Exact Mass
116.999683
InChI
InChI=1S/C2H3N3OS/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
InChIKey
ZPDYXWCBXQWHAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
H-bond acceptors
2
H-bond donors
3
Molar refractivity
26.6
TPSA
64.44

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.22
XLogP3
-0.5
Consensus LogP
-0.32
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very 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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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