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CAS 21324-31-2 3-BENZYL-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL molecular structure lightbox
CAS RN: 21324-31-2

3-BENZYL-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21324-31-2
  • Purity/Analytical Methods: >99.0%
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21324-31-2 / 3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one

Standard CAS: 21324-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21324-31-2
Multi CAS
No
Molecular Formula
C11H9N5O
Molecular Weight
227.220000
Exact Mass
227.080710
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=O)NC=N3)N=N2
InChI
InChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
InChIKey
GKILZMOZUNSGBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.49
TPSA
76.46

LogP / Solubility

WLOGP
0.56
MLOGP
0.5
XLogP3
0.7
Consensus LogP
0.59
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-3.71

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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