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CAS 1418013-75-8 NMS 873 molecular structure lightbox
CAS RN: 1418013-75-8

NMS 873

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250422 100mg In stock Shanghai Inquiry
Batchno.20250825 10mg In stock Shanghai Inquiry
Batchno.20250119 250mg In stock Shanghai Inquiry
Batchno.20250909 25mg In stock Shanghai Inquiry
Batchno.20251109 50mg In stock Shanghai Inquiry
  • Product code: SSC-052487
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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: 0.1g
  • 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 1418013-75-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1418013-75-8 / 3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

Standard CAS: 1418013-75-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1418013-75-8
Multi CAS
No
Molecular Formula
C27H28N4O3S2
Molecular Weight
520.700000
Exact Mass
520.160283
SMILES
CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CN=CC=C3)SC4CCCC4)C5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
InChIKey
UJGTUKMAJVCBIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
23
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
141.32
TPSA
86.97

LogP / Solubility

WLOGP
5.65
MLOGP
5.01
XLogP3
4.9
Consensus LogP
5.19
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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