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CAS 118801-67-5 2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one molecular structure lightbox
CAS RN: 118801-67-5

2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260326 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS118801-67-5
  • Purity/Analytical Methods: >99.0%
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118801-67-5 / 5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one | 2H,3H,5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-one | RefChem:484019

Standard CAS: 118801-67-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118801-67-5
Multi CAS
Yes
Molecular Formula
C6H9N3O
Molecular Weight
139.160000
Exact Mass
139.074562
SMILES
C1CCN2C(=NNC2=O)C1
InChI
InChI=1S/C6H9N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H2,(H,8,10)
InChIKey
VNJXPEWQUVGHKM-UHFFFAOYSA-N
Synonyms
2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one 2H,3H,5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-one RefChem:484019 829-904-0 5,6,7,8-tetrahydro-2h-[1,2,4]triazolo[4,3-a]pyridin-3-one

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.79
TPSA
50.68

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.09
XLogP3
-0.2
Consensus LogP
-0.13
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.49
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)
-3.63

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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