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CAS 1184174-04-6 3-(4-Bromophenyl)-1-Methyl-1H-1,2,4-Triazole molecular structure lightbox
CAS RN: 1184174-04-6

3-(4-Bromophenyl)-1-Methyl-1H-1,2,4-Triazole

  • Product code: SSC-018179
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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: 1g
  • 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 1184174-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1184174-04-6 / 3-(4-bromophenyl)-1-methyl-1,2,4-triazole

3-(4-bromophenyl)-1-methyl-1H-1,2,4-triazole | 3-(4-bromophenyl)-1-methyl-1,2,4-triazole | MFCD16987729

Standard CAS: 1184174-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1184174-04-6
Multi CAS
No
Molecular Formula
C9H8BrN3
Molecular Weight
238.080000
Exact Mass
236.990160
SMILES
CN1C=NC(=N1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C9H8BrN3/c1-13-6-11-9(12-13)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKey
UOGLCLWDENEGFO-UHFFFAOYSA-N
Synonyms
3-(4-bromophenyl)-1-methyl-1H-1,2,4-triazole 3-(4-bromophenyl)-1-methyl-1,2,4-triazole MFCD16987729 SCHEMBL2276295 AKOS024107455

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
54.14
TPSA
30.71

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.58

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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