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CAS 1368819-46-8 4-(5-Methyl-1H-1,2,4-triazol-1-yl)benzoic acid molecular structure lightbox
CAS RN: 1368819-46-8

4-(5-Methyl-1H-1,2,4-triazol-1-yl)benzoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250119 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1368819-46-8
  • Purity/Analytical Methods: >99.0%
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1368819-46-8 / 4-(5-methyl-1,2,4-triazol-1-yl)benzoic acid

Standard CAS: 1368819-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1368819-46-8
Multi CAS
No
Molecular Formula
C10H9N3O2
Molecular Weight
203.200000
Exact Mass
203.069477
SMILES
CC1=NC=NN1C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C10H9N3O2/c1-7-11-6-12-13(7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15)
InChIKey
ATRRAGXPNKDBRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.06
TPSA
68.01

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.6
Consensus LogP
1.33
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-3.06

Drug-likeness / Medicinal Chemistry

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

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