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CAS 1020934-33-1 3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoic acid molecular structure lightbox
CAS RN: 1020934-33-1

3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoic acid

  • Product code: SSC-003341
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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 1020934-33-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1020934-33-1 / 3-fluoro-4-(1,2,4-triazol-1-yl)benzoic acid

3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoic acid | RefChem:501694 | 844-093-3

Standard CAS: 1020934-33-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020934-33-1
Multi CAS
No
Molecular Formula
C9H6FN3O2
Molecular Weight
207.160000
Exact Mass
207.044405
SMILES
C1=CC(=C(C=C1C(=O)O)F)N2C=NC=N2
InChI
InChI=1S/C9H6FN3O2/c10-7-3-6(9(14)15)1-2-8(7)13-5-11-4-12-13/h1-5H,(H,14,15)
InChIKey
FYAPQLBJDAVMRQ-UHFFFAOYSA-N
Synonyms
3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoic acid RefChem:501694 844-093-3 3-fluoro-4-(1,2,4-triazol-1-yl)benzoic acid SCHEMBL12490579

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.28
TPSA
68.01

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.3
Consensus LogP
1.12
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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