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CAS 49656-91-9 (4,5-DIPHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL)-ACETIC ACID HYDRAZIDE molecular structure lightbox
CAS RN: 49656-91-9

(4,5-DIPHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL)-ACETIC ACID HYDRAZIDE

  • Product code: SSC-155878
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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 49656-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

49656-91-9 / 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide

Standard CAS: 49656-91-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
49656-91-9
Multi CAS
Yes
Molecular Formula
C16H15N5OS
Molecular Weight
325.400000
Exact Mass
325.099731
InChI
InChI=1S/C16H15N5OS/c17-18-14(22)11-23-16-20-19-15(12-7-3-1-4-8-12)21(16)13-9-5-2-6-10-13/h1-10H,11,17H2,(H,18,22)
InChIKey
WDPSOMKCCCJRCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.85
TPSA
85.83

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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