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CAS 20725-33-1 1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 20725-33-1

1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-097585
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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 20725-33-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

20725-33-1 / 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylic acid

Standard CAS: 20725-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20725-33-1
Multi CAS
No
Molecular Formula
C10H8ClN3O2
Molecular Weight
237.640000
Exact Mass
237.030504
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey
GLIXWOIQQBKVGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.07
TPSA
68.01

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2.2
Consensus LogP
1.94
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

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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