![CAS 103989-34-0 5-METHYL-1-O-TOLYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB5355875(1).gif)
CAS RN: 103989-34-0
5-METHYL-1-O-TOLYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250424 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS103989-34-0
- Purity/Analytical Methods: >99.0%
103989-34-0 / 5-methyl-1-(2-methylphenyl)triazole-4-carboxylic acid
5-Methyl-1-o-tolyl-1H-[1,2,3]triazole-4-carboxylic acid | 5-Methyl-1-(o-tolyl)-1H-1,2,3-triazole-4-carboxylic acid | 5-methyl-1-(2-methylphenyl)triazole-4-carboxylic acid
Basic Information
CAS
103989-34-0
Multi CAS
No
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
SMILES
CC1=CC=CC=C1N2C(=C(N=N2)C(=O)O)C
InChI
InChI=1S/C11H11N3O2/c1-7-5-3-4-6-9(7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKey
FPTQZFMOMJCRLY-UHFFFAOYSA-N
Synonyms
5-Methyl-1-o-tolyl-1H-[1,2,3]triazole-4-carboxylic acid
5-Methyl-1-(o-tolyl)-1H-1,2,3-triazole-4-carboxylic acid
5-methyl-1-(2-methylphenyl)triazole-4-carboxylic acid
5-methyl-1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid
SCHEMBL17321553
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.79
TPSA
68.01
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
2
Consensus LogP
1.66
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-2.92
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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