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CAS 7411-16-7 3-Ethyl-1H-1,2,4-triazole molecular structure lightbox
CAS RN: 7411-16-7

3-Ethyl-1H-1,2,4-triazole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250702 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: LINE895489
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7411-16-7 / 5-ethyl-1H-1,2,4-triazole

Standard CAS: 7411-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7411-16-7
Multi CAS
No
Molecular Formula
C4H7N3
Molecular Weight
97.120000
Exact Mass
97.063997
InChI
InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)
InChIKey
JDIPHBYZUMQFQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
25.76
TPSA
41.57

LogP / Solubility

WLOGP
0.37
MLOGP
0.31
XLogP3
0.8
Consensus LogP
0.49
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
Class (SILICOS-IT)
Very 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)
-3.05

Drug-likeness / Medicinal Chemistry

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

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