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CAS 1250278-88-6 Methyl 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetate molecular structure lightbox
CAS RN: 1250278-88-6

Methyl 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetate

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Batchno.20250906 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1250278-88-6
  • Purity/Analytical Methods: >99.0%
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1250278-88-6 / methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate

Standard CAS: 1250278-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1250278-88-6
Multi CAS
No
Molecular Formula
C7H11N3O2
Molecular Weight
169.180000
Exact Mass
169.085127
SMILES
CC1=NN(C(=N1)C)CC(=O)OC
InChI
InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-7(11)12-3/h4H2,1-3H3
InChIKey
ZGSQCSZBQPRGPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
41.51
TPSA
57.01

LogP / Solubility

WLOGP
0.07
MLOGP
0.06
XLogP3
0.8
Consensus LogP
0.31
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.06
Class (SILICOS-IT)
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)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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