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5-Bromo-1H-1,2,4-triazol-3-amine

5-Bromo-1H-1,2,4-triazol-3-amine

CAS No. :389122-08-1MDL No. :MFCD18807020Formula :C2H3BrN4Boiling Point :No data availableLinear Structure Formula :-InC

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CAS No. :389122-08-1 Brand :Qitai
Formula :C2H3BrN4 M.W :162.98

Introduction

CAS No. :389122-08-1 MDL No. :MFCD18807020
Formula : C2H3BrN4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FSHPUEUAQIHNFD-UHFFFAOYSA-N
M.W : 162.98 Pubchem ID :45090800
Synonyms :

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.49
TPSA : 67.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.19
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 0.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.93 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 2.18 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 7.35 mg/ml ; 0.0451 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36
Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram: