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CAS 29527-27-3 4-triazole-3-thiol,5-(p-chlorophenyl)-4-methyl-4h-2 molecular structure lightbox
CAS RN: 29527-27-3

4-triazole-3-thiol,5-(p-chlorophenyl)-4-methyl-4h-2

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS29527-27-3
  • Purity/Analytical Methods: >99.0%
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29527-27-3 / 3-(4-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione

Standard CAS: 29527-27-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29527-27-3
Multi CAS
Yes
Molecular Formula
C9H8CLN3S
Molecular Weight
225.700000
Exact Mass
225.012746
InChI
InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKey
HAWRMYDVPCGDJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.84
TPSA
33.61

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.3
Consensus LogP
2.52
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

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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