CAS RN: 1019575-49-5
Benzonitrile, 3-(5-amino-1,3,4-thiadiazol-2-yl)-
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251021 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1019575-49-5
- Purity/Analytical Methods: >99.0%
1019575-49-5 / 3-(5-amino-1,3,4-thiadiazol-2-yl)benzonitrile
3-(5-amino-1,3,4-thiadiazol-2-yl)benzonitrile | MFCD07771977 | SCHEMBL8966489
Basic Information
CAS
1019575-49-5
Multi CAS
No
Molecular Formula
C9H6N4S
Molecular Weight
202.240000
Exact Mass
202.031317
SMILES
C1=CC(=CC(=C1)C2=NN=C(S2)N)C#N
InChI
InChI=1S/C9H6N4S/c10-5-6-2-1-3-7(4-6)8-12-13-9(11)14-8/h1-4H,(H2,11,13)
InChIKey
TYRYVLVGADZWQB-UHFFFAOYSA-N
Synonyms
3-(5-amino-1,3,4-thiadiazol-2-yl)benzonitrile
MFCD07771977
SCHEMBL8966489
AKOS000225218
CS-0238769
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.47
TPSA
75.59
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.4
Consensus LogP
1.51
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
