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CAS 748793-35-3 5-(4-TERT-BUTYL-PHENYL)-4-(2-CHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 748793-35-3

5-(4-TERT-BUTYL-PHENYL)-4-(2-CHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL

  • Product code: SSC-184337
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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 748793-35-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

748793-35-3 / 3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione

Standard CAS: 748793-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
748793-35-3
Multi CAS
No
Molecular Formula
C18H18CLN3S
Molecular Weight
343.900000
Exact Mass
343.090997
InChI
InChI=1S/C18H18ClN3S/c1-18(2,3)13-10-8-12(9-11-13)16-20-21-17(23)22(16)15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H,21,23)
InChIKey
WNEDDPDCTLGSCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.89
TPSA
33.61

LogP / Solubility

WLOGP
5.55
MLOGP
4.9
XLogP3
5.5
Consensus LogP
5.32
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

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)
-0.88

Drug-likeness / Medicinal Chemistry

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

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