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CAS 443917-88-2 4-ALLYL-5-CYCLOPROPYL-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 443917-88-2

4-ALLYL-5-CYCLOPROPYL-4H-1,2,4-TRIAZOLE-3-THIOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS443917-88-2
  • Purity/Analytical Methods: >99.0%
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443917-88-2 / 3-cyclopropyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

Standard CAS: 443917-88-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
443917-88-2
Multi CAS
Yes
Molecular Formula
C8H11N3S
Molecular Weight
181.260000
Exact Mass
181.067369
InChI
InChI=1S/C8H11N3S/c1-2-5-11-7(6-3-4-6)9-10-8(11)12/h2,6H,1,3-5H2,(H,10,12)
InChIKey
RNUJNNAYOBDOLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.58
TPSA
33.61

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.1
Consensus LogP
1.62
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.4

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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