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CAS 1988796-00-4 4-Bromo-2H-1,2,3-triazole molecular structure lightbox
CAS RN: 1988796-00-4

4-Bromo-2H-1,2,3-triazole

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260317 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20260426 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260319 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250717 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1988796-00-4
  • Purity/Analytical Methods: >99.0%
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1988796-00-4 / 4-bromo-2H-triazole

Standard CAS: 1988796-00-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1988796-00-4
Multi CAS
No
Molecular Formula
C2H2BrN3
Molecular Weight
147.960000
Exact Mass
146.943210
SMILES
C1=NNN=C1Br
InChI
InChI=1S/C2H2BrN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6)
InChIKey
XNUQYVZLPNJLES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Aromatic heavy atom count
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
24.08
TPSA
41.57

LogP / Solubility

WLOGP
0.57
MLOGP
0.49
XLogP3
0.6
Consensus LogP
0.55
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.22

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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