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CAS 10445-02-0 5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine molecular structure lightbox
CAS RN: 10445-02-0

5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

  • Product code: SSC-006199
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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 10445-02-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

10445-02-0 / 5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine | MFCD02664101 | 5-(3-(Trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-amine

Standard CAS: 10445-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10445-02-0
Multi CAS
No
Molecular Formula
C9H6F3N3S
Molecular Weight
245.230000
Exact Mass
245.023453
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NN=C(S2)N
InChI
InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-2-5(4-6)7-14-15-8(13)16-7/h1-4H,(H2,13,15)
InChIKey
OWEVQLAGEVSZQL-UHFFFAOYSA-N
Synonyms
5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine MFCD02664101 5-(3-(Trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-amine SCHEMBL29241799 2-Amino-5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.76
TPSA
51.8

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.63
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-2.22

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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