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CAS 155049-60-8 2-(1H-1,2,4-triazol-3-yl)acetic acid hydrochloride molecular structure lightbox
CAS RN: 155049-60-8

2-(1H-1,2,4-triazol-3-yl)acetic acid hydrochloride

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Batchno.20251106 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS155049-60-8
  • Purity/Analytical Methods: >99.0%
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155049-60-8 / 2-(1H-1,2,4-triazol-5-yl)acetic acid

Standard CAS: 155049-60-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
155049-60-8
Multi CAS
No
Molecular Formula
C4H5N3O2
Molecular Weight
127.100000
Exact Mass
127.038176
SMILES
C1=NNC(=N1)CC(=O)O
InChI
InChI=1S/C4H5N3O2/c8-4(9)1-3-5-2-6-7-3/h2H,1H2,(H,8,9)(H,5,6,7)
InChIKey
BUOSAFNJURLEMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
27.72
TPSA
78.87

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.51
XLogP3
-0.5
Consensus LogP
-0.53
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.9

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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