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CAS 20177-64-4 1-(4-bromophenyl)-5-methyl-1,2,3-triazole molecular structure lightbox
CAS RN: 20177-64-4

1-(4-bromophenyl)-5-methyl-1,2,3-triazole

  • Product code: SSC-095100
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 20177-64-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

20177-64-4 / 1-(4-bromophenyl)-5-methyltriazole

Standard CAS: 20177-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20177-64-4
Multi CAS
No
Molecular Formula
C9H8BrN3
Molecular Weight
238.080000
Exact Mass
236.990160
SMILES
CC1=CN=NN1C2=CC=C(C=C2)Br
InChI
InChI=1S/C9H8BrN3/c1-7-6-11-12-13(7)9-4-2-8(10)3-5-9/h2-6H,1H3
InChIKey
MOSWVEKRUUOWFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.8
TPSA
30.71

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2.4
Consensus LogP
2.27
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

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

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