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CAS 128979-26-0 Ethanone, 1-(1-methyl-1H-1,2,3-triazol-4-yl)- (9CI) molecular structure lightbox
CAS RN: 128979-26-0

Ethanone, 1-(1-methyl-1H-1,2,3-triazol-4-yl)- (9CI)

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Batchno.20260207 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS128979-26-0
  • Purity/Analytical Methods: >99.0%
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128979-26-0 / 1-(1-methyltriazol-4-yl)ethanone

Standard CAS: 128979-26-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
128979-26-0
Multi CAS
No
Molecular Formula
C5H7N3O
Molecular Weight
125.130000
Exact Mass
125.058912
SMILES
CC(=O)C1=CN(N=N1)C
InChI
InChI=1S/C5H7N3O/c1-4(9)5-3-8(2)7-6-5/h3H,1-2H3
InChIKey
CXWKYVZGMHELSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
31.01
TPSA
47.78

LogP / Solubility

WLOGP
0.02
MLOGP
0.01
XLogP3
-0.3
Consensus LogP
-0.09
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.61
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)
-3.47

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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