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CAS 39602-93-2 4-aMino-1-Methyl-4H-1,2,4-triazol-1-iuM iodide molecular structure lightbox
CAS RN: 39602-93-2

4-aMino-1-Methyl-4H-1,2,4-triazol-1-iuM iodide

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Batchno.20250925 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS39602-93-2
  • Purity/Analytical Methods: >99.0%
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39602-93-2 / 1-methyl-1,2,4-triazol-4-ium-4-amine iodide

Standard CAS: 39602-93-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39602-93-2
Multi CAS
Yes
Molecular Formula
C3H7In4
Molecular Weight
226.020000
Exact Mass
225.971540
InChI
InChI=1S/C3H7N4.HI/c1-6-3-7(4)2-5-6;/h2-3H,4H2,1H3;1H/q+1;/p-1
InChIKey
ACSURZSXGFZGQQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
23.55
TPSA
47.72

LogP / Solubility

WLOGP
-4.57
MLOGP
-4.02
XLogP3
-4.57
Consensus LogP
-4.39
Log S (ESOL)
1.18
Class (ESOL)
Highly soluble
Log S (Ali)
1.89
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.67
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.35

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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