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CAS 878671-99-9 Methyl 2-(5-broMo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetate molecular structure lightbox
CAS RN: 878671-99-9

Methyl 2-(5-broMo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250130 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250628 1g In stock Shenzhen, Tianjin Inquiry
Batchno.20250319 250mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250603 5g Out of stock Inquiry
  • Product code: starshine_CAS878671-99-9
  • Purity/Analytical Methods: >99.0%
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878671-99-9 / methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

Standard CAS: 878671-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
878671-99-9
Multi CAS
No
Molecular Formula
BC18H16O2Rn3S
Molecular Weight
418.300000
Exact Mass
417.014660
InChI
InChI=1S/C18H16BrN3O2S/c1-24-16(23)10-25-18-21-20-17(19)22(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3
InChIKey
OVYPPWNJXUSRPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
101.28
TPSA
57.01

LogP / Solubility

WLOGP
4.33
MLOGP
3.83
XLogP3
5
Consensus LogP
4.39
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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