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CAS RN: 143131-66-2
1-(4-[(1H-1,2,4-Triazol-1-yl)methyl]phenylmethyl)-1H-1,2,4-triazole
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251024 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINH887224
143131-66-2 / 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole
Basic Information
CAS
143131-66-2
Multi CAS
No
Molecular Formula
C12H12N6
Molecular Weight
240.260000
Exact Mass
240.112344
SMILES
C1=CC(=CC=C1CN2C=NC=N2)CN3C=NC=N3
InChI
InChI=1S/C12H12N6/c1-2-12(6-18-10-14-8-16-18)4-3-11(1)5-17-9-13-7-15-17/h1-4,7-10H,5-6H2
InChIKey
SDAUVSLAZIXWAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
64.69
TPSA
61.42
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.6
Consensus LogP
0.81
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
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)
-3.5
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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