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CAS 868280-68-6 2-(5-piperidin-4-yl-4H-1,2,4-triazol-3-yl)pyridine molecular structure lightbox
CAS RN: 868280-68-6

2-(5-piperidin-4-yl-4H-1,2,4-triazol-3-yl)pyridine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 5g Out of stock 5-7 business days Inquiry
  • Product code: LINH927149
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868280-68-6 / 2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)pyridine

Standard CAS: 868280-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
868280-68-6
Multi CAS
No
Molecular Formula
C12H15N5
Molecular Weight
229.280000
Exact Mass
229.132746
InChI
InChI=1S/C12H15N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-3,6,9,13H,4-5,7-8H2,(H,15,16,17)
InChIKey
QITDVUFBATVFRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.46
TPSA
66.49

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
0.8
Consensus LogP
1.1
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-3.17

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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