[email protected]
CAS 16629-40-6 4-PHENYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 16629-40-6

4-PHENYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260615 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS16629-40-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

16629-40-6 / 4-phenyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

Standard CAS: 16629-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16629-40-6
Multi CAS
No
Molecular Formula
C13H10N4S
Molecular Weight
254.310000
Exact Mass
254.062618
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=NC=C3
InChI
InChI=1S/C13H10N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,18)
InChIKey
KPJBNFINSPXEGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.98
TPSA
46.5

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
2.1
Consensus LogP
2.58
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-2.15

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us