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CAS 742094-79-7 [(4-ALLYL-5-OXO-4,5-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-1-YL)THIO]ACETIC ACID molecular structure lightbox
CAS RN: 742094-79-7

[(4-ALLYL-5-OXO-4,5-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]QUINAZOLIN-1-YL)THIO]ACETIC ACID

  • Product code: SSC-183668
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 742094-79-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

742094-79-7 / 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid

Standard CAS: 742094-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
742094-79-7
Multi CAS
No
Molecular Formula
C14H12N4O3S
Molecular Weight
316.340000
Exact Mass
316.063011
InChI
InChI=1S/C14H12N4O3S/c1-2-7-17-12(21)9-5-3-4-6-10(9)18-13(17)15-16-14(18)22-8-11(19)20/h2-6H,1,7-8H2,(H,19,20)
InChIKey
OAPZIJNQRWNEBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
13
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
83.31
TPSA
89.49

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
1.6
Consensus LogP
1.42
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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