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CAS 380335-54-6 4-(3-CHLORO-2-METHYL-PHENYL)-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 380335-54-6

4-(3-CHLORO-2-METHYL-PHENYL)-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS380335-54-6
  • Purity/Analytical Methods: >99.0%
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380335-54-6 / 4-(3-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

Standard CAS: 380335-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
380335-54-6
Multi CAS
No
Molecular Formula
C14H11CLN4S
Molecular Weight
302.800000
Exact Mass
302.039295
InChI
InChI=1S/C14H11ClN4S/c1-9-11(15)3-2-4-12(9)19-13(17-18-14(19)20)10-5-7-16-8-6-10/h2-8H,1H3,(H,18,20)
InChIKey
DIAKJXDXERLWGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.73
TPSA
46.5

LogP / Solubility

WLOGP
3.95
MLOGP
3.49
XLogP3
3.1
Consensus LogP
3.51
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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