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CAS 537017-38-2 5-(4-CHLOROPHENYL)-4-(2-FURYLMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 537017-38-2

5-(4-CHLOROPHENYL)-4-(2-FURYLMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL

  • Product code: SSC-161095
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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 537017-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

537017-38-2 / 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

Standard CAS: 537017-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
537017-38-2
Multi CAS
No
Molecular Formula
C13H10CLN3OS
Molecular Weight
291.760000
Exact Mass
291.023311
InChI
InChI=1S/C13H10ClN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h1-7H,8H2,(H,16,19)
InChIKey
UVWPRSXBMKZBBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.67
TPSA
46.75

LogP / Solubility

WLOGP
3.9
MLOGP
3.45
XLogP3
2.9
Consensus LogP
3.42
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
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)
-1.73

Drug-likeness / Medicinal Chemistry

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

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