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CAS 1403744-65-9 5,5′-(1H-1,2,3-triazole-1,4-diyl)diisophthalic acid molecular structure lightbox
CAS RN: 1403744-65-9

5,5′-(1H-1,2,3-triazole-1,4-diyl)diisophthalic acid

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS1403744-65-9
  • Purity/Analytical Methods: >99.0%
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1403744-65-9 / 5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid

Standard CAS: 1403744-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1403744-65-9
Multi CAS
No
Molecular Formula
C18H11N3O8
Molecular Weight
397.300000
Exact Mass
397.054614
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CN(N=N2)C3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C18H11N3O8/c22-15(23)9-1-8(2-10(3-9)16(24)25)14-7-21(20-19-14)13-5-11(17(26)27)4-12(6-13)18(28)29/h1-7H,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKey
ZKAFQBJOQQWNOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
94.63
TPSA
179.91

LogP / Solubility

WLOGP
1.73
MLOGP
1.54
XLogP3
1.1
Consensus LogP
1.46
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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