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CAS 1402411-43-1 2-(4-(TRIFLUOROMETHYL)-1H-1,2,3-TRIAZOL-1-YL)ACETIC ACID molecular structure lightbox
CAS RN: 1402411-43-1

2-(4-(TRIFLUOROMETHYL)-1H-1,2,3-TRIAZOL-1-YL)ACETIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1402411-43-1
  • Purity/Analytical Methods: >99.0%
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1402411-43-1 / 2-[4-(trifluoromethyl)triazol-1-yl]acetic acid

Standard CAS: 1402411-43-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1402411-43-1
Multi CAS
No
Molecular Formula
C5H4F3N3O2
Molecular Weight
195.100000
Exact Mass
195.025561
SMILES
C1=C(N=NN1CC(=O)O)C(F)(F)F
InChI
InChI=1S/C5H4F3N3O2/c6-5(7,8)3-1-11(10-9-3)2-4(12)13/h1H,2H2,(H,12,13)
InChIKey
LHKKVYVRJWNYNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
32.66
TPSA
68.01

LogP / Solubility

WLOGP
0.38
MLOGP
0.34
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-3.64

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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