CAS RN: 23249-95-8
1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: ICTC2011
- Purity/Analytical Methods: >95.0%(T)(HPLC)
23249-95-8 / 4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid
Basic Information
CAS
23249-95-8
Multi CAS
No
Molecular Formula
C8H6N4O2S
Molecular Weight
222.230000
Exact Mass
222.021147
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=S)N=NN2
InChI
InChI=1S/C8H6N4O2S/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)
InChIKey
GDVFHEXRJFFDDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
53.5
TPSA
83.8
LogP / Solubility
WLOGP
1.02
MLOGP
0.9
XLogP3
2.3
Consensus LogP
1.41
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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