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CAS 94158-08-4 ethyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate molecular structure lightbox
CAS RN: 94158-08-4

ethyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS94158-08-4
  • Purity/Analytical Methods: >99.0%
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94158-08-4 / ethyl 1-benzyl-5-oxo-2H-triazole-4-carboxylate

Standard CAS: 94158-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94158-08-4
Multi CAS
No
Molecular Formula
C12H13N3O3
Molecular Weight
247.250000
Exact Mass
247.095691
InChI
InChI=1S/C12H13N3O3/c1-2-18-12(17)10-11(16)15(14-13-10)8-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKey
YEIOKZIFKHUIRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.35
TPSA
76.98

LogP / Solubility

WLOGP
0.8
MLOGP
0.71
XLogP3
2.1
Consensus LogP
1.2
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.66

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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