![CAS 914349-48-7 (2-[1,2,4]TRIAZOL-1-YL-PHENYL)METHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/914349-48-7.gif)
CAS RN: 914349-48-7
(2-[1,2,4]TRIAZOL-1-YL-PHENYL)METHANOL
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS914349-48-7
- Purity/Analytical Methods: >99.0%
914349-48-7 / [2-(1,2,4-triazol-1-yl)phenyl]methanol
Basic Information
CAS
914349-48-7
Multi CAS
No
Molecular Formula
C9H9N3O
Molecular Weight
175.190000
Exact Mass
175.074562
InChI
InChI=1S/C9H9N3O/c13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h1-4,6-7,13H,5H2
InChIKey
WCTYAARJJYHAHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.28
TPSA
50.94
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
0.8
Consensus LogP
0.74
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-3.25
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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