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CAS 1248171-73-4 1248171-73-4 molecular structure lightbox
CAS RN: 1248171-73-4

1248171-73-4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1248171-73-4
  • Purity/Analytical Methods: >99.0%
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1248171-73-4 / 3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline

Standard CAS: 1248171-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1248171-73-4
Multi CAS
No
Molecular Formula
C11H14N4
Molecular Weight
202.260000
Exact Mass
202.121846
SMILES
CC(C)N1C=NN=C1C2=CC(=CC=C2)N
InChI
InChI=1S/C11H14N4/c1-8(2)15-7-13-14-11(15)9-4-3-5-10(12)6-9/h3-8H,12H2,1-2H3
InChIKey
LIYWRSKAXZMNDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.26
TPSA
56.73

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
1.1
Consensus LogP
1.69
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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