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CAS 184177-83-1 2-[(1S,2S)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]- 3H-1,2,4-Triazol-3-one molecular structure lightbox
CAS RN: 184177-83-1

2-[(1S,2S)-1-ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]- 3H-1,2,4-Triazol-3-one

  • Product code: SSC-085211
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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: 1g
  • 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 184177-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

184177-83-1 / 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one

Standard CAS: 184177-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
184177-83-1
Multi CAS
No
Molecular Formula
C30H35N5O3
Molecular Weight
513.600000
Exact Mass
513.273990
SMILES
CC[C@@H]([C@H](C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
InChI
InChI=1S/C30H35N5O3/c1-3-29(23(2)38-21-24-7-5-4-6-8-24)35-30(37)34(22-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(36)16-14-26/h4-16,22-23,29,36H,3,17-21H2,1-2H3/t23-,29-/m0/s1
InChIKey
QLRPRKJUMRQTOV-IADCTJSHSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
150.38
TPSA
75.76

LogP / Solubility

WLOGP
4.62
MLOGP
4.11
XLogP3
5.2
Consensus LogP
4.64
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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