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CAS 730976-66-6 4-(4-ETHOXYPHENYL)-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 730976-66-6

4-(4-ETHOXYPHENYL)-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL

  • Product code: SSC-182549
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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 730976-66-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

730976-66-6 / 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

Standard CAS: 730976-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
730976-66-6
Multi CAS
No
Molecular Formula
C17H17N3O2S
Molecular Weight
327.400000
Exact Mass
327.104148
InChI
InChI=1S/C17H17N3O2S/c1-3-22-15-10-6-13(7-11-15)20-16(18-19-17(20)23)12-4-8-14(21-2)9-5-12/h4-11H,3H2,1-2H3,(H,19,23)
InChIKey
FAOXVHFRMDHEQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.91
TPSA
52.07

LogP / Solubility

WLOGP
4
MLOGP
3.54
XLogP3
3.5
Consensus LogP
3.68
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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