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CAS 31250-99-4 1-TRITYL-1H-1,2,4-TRIAZOLE molecular structure lightbox
CAS RN: 31250-99-4

1-TRITYL-1H-1,2,4-TRIAZOLE

  • Product code: SSC-136529
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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: ＞97%
  • 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 31250-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

31250-99-4 / 1-trityl-1,2,4-triazole

Standard CAS: 31250-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31250-99-4
Multi CAS
No
Molecular Formula
C21H17N3
Molecular Weight
311.400000
Exact Mass
311.142248
InChI
InChI=1S/C21H17N3/c1-4-10-18(11-5-1)21(24-17-22-16-23-24,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKey
HAGYXNVNFOULKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
23
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
94.63
TPSA
30.71

LogP / Solubility

WLOGP
4.12
MLOGP
3.64
XLogP3
4.8
Consensus LogP
4.19
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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)
-1.7

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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