CAS RN: 27106-12-3
5-mercapto-4-phenyl-4H-1,2,4-triazol-3-ol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS27106-12-3
- Purity/Analytical Methods: >99.0%
27106-12-3 / 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
Basic Information
CAS
27106-12-3
Multi CAS
No
Molecular Formula
C8H7N3OS
Molecular Weight
193.230000
Exact Mass
193.030983
SMILES
C1=CC=C(C=C1)N2C(=O)NNC2=S
InChI
InChI=1S/C8H7N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKey
RAOXPTJDYMBTGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.57
TPSA
53.58
LogP / Solubility
WLOGP
1.22
MLOGP
1.08
XLogP3
1.3
Consensus LogP
1.2
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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