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CAS 23711-34-4 3H-1,2,4-Triazole-3-thione,5-(2-chlorophenyl)-2,4-dihydro-4-phenyl- molecular structure lightbox
CAS RN: 23711-34-4

3H-1,2,4-Triazole-3-thione,5-(2-chlorophenyl)-2,4-dihydro-4-phenyl-

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  • Product code: starshine_CAS23711-34-4
  • Purity/Analytical Methods: >99.0%
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23711-34-4 / 3-(2-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

Standard CAS: 23711-34-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
23711-34-4
Multi CAS
No
Molecular Formula
C14H10ClN3S
Molecular Weight
287.800000
Exact Mass
287.028396
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C14H10ClN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,19)
InChIKey
DXGQKQYLXHGLRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.19
TPSA
33.61

LogP / Solubility

WLOGP
4.25
MLOGP
3.75
XLogP3
3.8
Consensus LogP
3.93
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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