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CAS 151899-61-5 5-iodo-1-(triphenylMethyl)-1H-1,2,4-Triazole molecular structure lightbox
CAS RN: 151899-61-5

5-iodo-1-(triphenylMethyl)-1H-1,2,4-Triazole

  • Product code: SSC-061698
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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 151899-61-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

151899-61-5 / 5-iodo-1-trityl-1,2,4-triazole

Standard CAS: 151899-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151899-61-5
Multi CAS
No
Molecular Formula
C21H16IN3
Molecular Weight
437.300000
Exact Mass
437.038900
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C(=NC=N4)I
InChI
InChI=1S/C21H16IN3/c22-20-23-16-24-25(20)21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKey
QNCJCRXIYSCNSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
23
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
107.35
TPSA
30.71

LogP / Solubility

WLOGP
4.72
MLOGP
4.18
XLogP3
5.5
Consensus LogP
4.8
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
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)
-2.03

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
3

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