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CAS 16227-10-4 4-Butyl-4H-1,2,4-triazole molecular structure lightbox
CAS RN: 16227-10-4

4-Butyl-4H-1,2,4-triazole

  • Product code: SSC-069814
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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 16227-10-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

16227-10-4 / 4-butyl-1,2,4-triazole

Standard CAS: 16227-10-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16227-10-4
Multi CAS
No
Molecular Formula
C6H11N3
Molecular Weight
125.170000
Exact Mass
125.095297
SMILES
CCCCN1C=NN=C1
InChI
InChI=1S/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3
InChIKey
ZOMKCDYJHAQMCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
34.93
TPSA
30.71

LogP / Solubility

WLOGP
1.08
MLOGP
0.94
XLogP3
0.6
Consensus LogP
0.87
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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