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CAS 731003-72-8 4-(4-CHLOROPHENYL)-5-(2-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 731003-72-8

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

  • Product code: SSC-182565
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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 731003-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

731003-72-8 / 4-(4-chlorophenyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

Standard CAS: 731003-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
731003-72-8
Multi CAS
No
Molecular Formula
C15H12CLN3OS
Molecular Weight
317.800000
Exact Mass
317.038961
InChI
InChI=1S/C15H12ClN3OS/c1-20-13-5-3-2-4-12(13)14-17-18-15(21)19(14)11-8-6-10(16)7-9-11/h2-9H,1H3,(H,18,21)
InChIKey
KELXLLSHSRLCCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.75
TPSA
42.84

LogP / Solubility

WLOGP
4.26
MLOGP
3.76
XLogP3
3.8
Consensus LogP
3.94
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
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)
-1.63

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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