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CAS 6085-94-5 1-BENZYL-1,2,4-TRIAZOLE molecular structure lightbox
CAS RN: 6085-94-5

1-BENZYL-1,2,4-TRIAZOLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS6085-94-5
  • Purity/Analytical Methods: >99.0%
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6085-94-5 / 1-benzyl-1,2,4-triazole

Standard CAS: 6085-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6085-94-5
Multi CAS
No
Molecular Formula
C9H9N3
Molecular Weight
159.190000
Exact Mass
159.079647
InChI
InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2
InChIKey
BNWQEHYYXTVKOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.57
TPSA
30.71

LogP / Solubility

WLOGP
1.33
MLOGP
1.16
XLogP3
0.9
Consensus LogP
1.13
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-2.75

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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