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CAS 123372-69-0 (1H-1,2,4-triazol-3-yl)Methanol molecular structure lightbox
CAS RN: 123372-69-0

(1H-1,2,4-triazol-3-yl)Methanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS123372-69-0
  • Purity/Analytical Methods: >99.0%
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123372-69-0 / 1H-1,2,4-triazol-5-ylmethanol

Standard CAS: 123372-69-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123372-69-0
Multi CAS
No
Molecular Formula
C3H5N3O
Molecular Weight
99.090000
Exact Mass
99.043262
SMILES
C1=NNC(=N1)CO
InChI
InChI=1S/C3H5N3O/c7-1-3-4-2-5-6-3/h2,7H,1H2,(H,4,5,6)
InChIKey
UDDMDSNULOKCLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
22.31
TPSA
61.8

LogP / Solubility

WLOGP
-0.7
MLOGP
-0.63
XLogP3
-0.9
Consensus LogP
-0.74
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
0.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.16
Class (SILICOS-IT)
Highly 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)
-3.82

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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