![CAS 331710-55-5 N-(4-fluorophenyl)-2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/331710-55-5.gif)
CAS RN: 331710-55-5
N-(4-fluorophenyl)-2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS331710-55-5
- Purity/Analytical Methods: >99.0%
331710-55-5 / N-(4-fluorophenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Basic Information
CAS
331710-55-5
Multi CAS
No
Molecular Formula
C20FH15N4O2S
Molecular Weight
394.400000
Exact Mass
394.089975
InChI
InChI=1S/C20H15FN4O2S/c21-14-8-10-15(11-9-14)22-18(26)13-28-20-24-23-19(17-7-4-12-27-17)25(20)16-5-2-1-3-6-16/h1-12H,13H2,(H,22,26)
InChIKey
LATKYOLYCNQUGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
104.81
TPSA
72.95
LogP / Solubility
WLOGP
4.4
MLOGP
3.89
XLogP3
3.7
Consensus LogP
4
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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