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CAS 110062-45-8 5-MERCAPTO-4-(2-PHENYLETHYL)-4H-1,2,4-TRIAZOL-3-OL molecular structure lightbox
CAS RN: 110062-45-8

5-MERCAPTO-4-(2-PHENYLETHYL)-4H-1,2,4-TRIAZOL-3-OL

  • Product code: SSC-011314
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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 110062-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

110062-45-8 / 4-(2-phenylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol | 5-Mercapto-4-phenethyl-4H-1,2,4-triazol-3-ol | 4-(2-phenylethyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol

Standard CAS: 110062-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110062-45-8
Multi CAS
No
Molecular Formula
C10H11N3OS
Molecular Weight
221.280000
Exact Mass
221.062283
SMILES
C1=CC=C(C=C1)CCN2C(=O)NNC2=S
InChI
InChI=1S/C10H11N3OS/c14-9-11-12-10(15)13(9)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,15)
InChIKey
KJXNUVNCFDNFIH-UHFFFAOYSA-N
Synonyms
5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol 5-Mercapto-4-phenethyl-4H-1,2,4-triazol-3-ol 4-(2-phenylethyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol 4-(2-phenylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one HMS1715N16

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.38
TPSA
53.58

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.7
Consensus LogP
1.49
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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