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CAS 111114-78-4 4-(4-ETHOXY-PHENYL)-5-PYRIDIN-3-YL-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 111114-78-4

4-(4-ETHOXY-PHENYL)-5-PYRIDIN-3-YL-4H-[1,2,4]TRIAZOLE-3-THIOL

  • Product code: SSC-011990
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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 111114-78-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

111114-78-4 / 4-(4-ethoxyphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(4-Ethoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol | 4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol | 4-(4-ethoxyphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

Standard CAS: 111114-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111114-78-4
Multi CAS
No
Molecular Formula
C15H14N4OS
Molecular Weight
298.400000
Exact Mass
298.088832
SMILES
CCOC1=CC=C(C=C1)N2C(=NNC2=S)C3=CN=CC=C3
InChI
InChI=1S/C15H14N4OS/c1-2-20-13-7-5-12(6-8-13)19-14(17-18-15(19)21)11-4-3-9-16-10-11/h3-10H,2H2,1H3,(H,18,21)
InChIKey
DLOATIXVGJJYBU-UHFFFAOYSA-N
Synonyms
4-(4-Ethoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol 4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol 4-(4-ethoxyphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione 4-(4-ethoxyphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol MFCD03953997

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.15
TPSA
55.73

LogP / Solubility

WLOGP
3.39
MLOGP
3
XLogP3
2.5
Consensus LogP
2.96
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

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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