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CAS 1040275-55-5 5-Bromo-1,4-dimethyl-1H-1,2,3-triazole molecular structure lightbox
CAS RN: 1040275-55-5

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

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  • Product code: LINB902219
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1040275-55-5 / 5-bromo-1,4-dimethyltriazole

5-Bromo-1,4-dimethyl-1H-1,2,3-triazole | DTXSID20738611 | RefChem:301400

Standard CAS: 1040275-55-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1040275-55-5
Multi CAS
No
Molecular Formula
C4H6BrN3
Molecular Weight
176.010000
Exact Mass
174.974510
SMILES
CC1=C(N(N=N1)C)Br
InChI
InChI=1S/C4H6BrN3/c1-3-4(5)8(2)7-6-3/h1-2H3
InChIKey
GAVNHCHZNVNYMQ-UHFFFAOYSA-N
Synonyms
5-Bromo-1,4-dimethyl-1H-1,2,3-triazole DTXSID20738611 RefChem:301400 DTXCID60689355 893-958-1

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
3
Molar refractivity
33.44
TPSA
30.71

LogP / Solubility

WLOGP
0.89
MLOGP
0.78
XLogP3
1.1
Consensus LogP
0.92
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.16

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

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