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CAS 723332-63-6 4-(3-CHLORO-4-METHYLPHENYL)-5-[(4-METHOXYPHENOXY)METHYL]-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 723332-63-6

4-(3-CHLORO-4-METHYLPHENYL)-5-[(4-METHOXYPHENOXY)METHYL]-4H-1,2,4-TRIAZOLE-3-THIOL

  • Product code: SSC-181874
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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 723332-63-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

723332-63-6 / 4-(3-chloro-4-methylphenyl)-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione

Standard CAS: 723332-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
723332-63-6
Multi CAS
No
Molecular Formula
C17H16CLN3O2S
Molecular Weight
361.800000
Exact Mass
361.065176
InChI
InChI=1S/C17H16ClN3O2S/c1-11-3-4-12(9-15(11)18)21-16(19-20-17(21)24)10-23-14-7-5-13(22-2)6-8-14/h3-9H,10H2,1-2H3,(H,20,24)
InChIKey
VHNJUIGWOXEGMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.82
TPSA
52.07

LogP / Solubility

WLOGP
4.48
MLOGP
3.96
XLogP3
4.2
Consensus LogP
4.21
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
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
Yes
Log Kp (skin permeation)
-1.75

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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