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CAS 1141669-93-3 2-[3-(1,2,4-Triazol-1-yl)phenyl]-1,3-dioxolane molecular structure lightbox
CAS RN: 1141669-93-3

2-[3-(1,2,4-Triazol-1-yl)phenyl]-1,3-dioxolane

  • Product code: SSC-014047
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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: 5g
  • 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 1141669-93-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1141669-93-3 / 1-[3-(1,3-dioxolan-2-yl)phenyl]-1,2,4-triazole

2-[3-(1,2,4-TRIAZOL-1-YL)PHENYL]-1,3-DIOXOLANE | MFCD12198851 | 1-[3-(1,3-dioxolan-2-yl)phenyl]-1,2,4-triazole

Standard CAS: 1141669-93-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1141669-93-3
Multi CAS
Yes
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
SMILES
C1COC(O1)C2=CC(=CC=C2)N3C=NC=N3
InChI
InChI=1S/C11H11N3O2/c1-2-9(11-15-4-5-16-11)6-10(3-1)14-8-12-7-13-14/h1-3,6-8,11H,4-5H2
InChIKey
ZAJLZJMDLMGQKK-UHFFFAOYSA-N
Synonyms
2-[3-(1,2,4-TRIAZOL-1-YL)PHENYL]-1,3-DIOXOLANE MFCD12198851 1-[3-(1,3-dioxolan-2-yl)phenyl]-1,2,4-triazole 1-[3-(1,3-dioxolan-2-yl)phenyl]-1H-1,2,4-Triazole 1H-1,2,4-Triazole, 1-[3-(1,3-dioxolan-2-yl)phenyl]-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
56
TPSA
49.17

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.1
Consensus LogP
1.19
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-3.11

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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