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CAS 76003-76-4 1-BENZYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 76003-76-4

1-BENZYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-185446
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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 76003-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

76003-76-4 / methyl 1-benzyltriazole-4-carboxylate

Standard CAS: 76003-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76003-76-4
Multi CAS
No
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
InChI
InChI=1S/C11H11N3O2/c1-16-11(15)10-8-14(13-12-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey
HXGLNRKZOVMAQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
56.91
TPSA
57.01

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
1.5
Consensus LogP
1.2
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.25

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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