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CAS 1149352-55-5 5-Methyl-2-(1H-1,2,3-triazol-1-yl)benzoic acid molecular structure lightbox
CAS RN: 1149352-55-5

5-Methyl-2-(1H-1,2,3-triazol-1-yl)benzoic acid

  • Product code: SSC-014629
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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 1149352-55-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1149352-55-5 / 5-methyl-2-(triazol-1-yl)benzoic acid

5-methyl-2-(1H-1,2,3-triazol-1-yl)benzoic acid | 5-methyl-2-(triazol-1-yl)benzoic acid | MFCD22124907

Standard CAS: 1149352-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1149352-55-5
Multi CAS
No
Molecular Formula
C10H9N3O2
Molecular Weight
203.200000
Exact Mass
203.069477
SMILES
CC1=CC(=C(C=C1)N2C=CN=N2)C(=O)O
InChI
InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-5-4-11-12-13/h2-6H,1H3,(H,14,15)
InChIKey
HWTWJXWEWOBHPS-UHFFFAOYSA-N
Synonyms
5-methyl-2-(1H-1,2,3-triazol-1-yl)benzoic acid 5-methyl-2-(triazol-1-yl)benzoic acid MFCD22124907 Benzoic acid, 5-methyl-2-(1H-1,2,3-triazol-1-yl)- 2-(1H-1,2,3-triazol-1-yl)-5-methylbenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.06
TPSA
68.01

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.2
Consensus LogP
1.2
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.06

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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