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CAS 7271-45-6 3H-1,2,4-Triazole-3-thione,5-ethyl-1,2-dihydro-(9CI) molecular structure lightbox
CAS RN: 7271-45-6

3H-1,2,4-Triazole-3-thione,5-ethyl-1,2-dihydro-(9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS7271-45-6
  • Purity/Analytical Methods: >99.0%
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7271-45-6 / 5-ethyl-1,2-dihydro-1,2,4-triazole-3-thione

Standard CAS: 7271-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7271-45-6
Multi CAS
No
Molecular Formula
C4H7N3S
Molecular Weight
129.190000
Exact Mass
129.036068
InChI
InChI=1S/C4H7N3S/c1-2-3-5-4(8)7-6-3/h2H2,1H3,(H2,5,6,7,8)
InChIKey
QKCNMYZGZIKYHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.15
TPSA
44.47

LogP / Solubility

WLOGP
1.03
MLOGP
0.9
XLogP3
0.3
Consensus LogP
0.74
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
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)
-2.78

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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