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CAS 877964-15-3 [[5-(4-CHLOROPHENYL)-4-(2-FURYLMETHYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID molecular structure lightbox
CAS RN: 877964-15-3

[[5-(4-CHLOROPHENYL)-4-(2-FURYLMETHYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID

  • Product code: SSC-198086
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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: 1g
  • 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 877964-15-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

877964-15-3 / 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Standard CAS: 877964-15-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
877964-15-3
Multi CAS
Yes
Molecular Formula
C15H12CLN3O3S
Molecular Weight
349.800000
Exact Mass
349.028790
InChI
InChI=1S/C9H11F2NO4S2/c1-12(6-7-17(11,13)14)18(15,16)9-4-2-8(10)3-5-9/h2-5H,6-7H2,1H3
InChIKey
QTAVGCCUOCJQIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.64
TPSA
81.15

LogP / Solubility

WLOGP
3.42
MLOGP
3.02
XLogP3
2.9
Consensus LogP
3.11
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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