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CAS 100159-13-5 ETHYL 2-METHYL-2-(1H-1,2,4-TRIAZOL-1-YL)PROPANOATE molecular structure lightbox
CAS RN: 100159-13-5

ETHYL 2-METHYL-2-(1H-1,2,4-TRIAZOL-1-YL)PROPANOATE

  • Product code: SSC-000558
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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 100159-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shenzhen Inquiry

100159-13-5 / ethyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate

ethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate | MFCD00202105 | ethyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate

Standard CAS: 100159-13-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100159-13-5
Multi CAS
Yes
Molecular Formula
C8H13N3O2
Molecular Weight
183.210000
Exact Mass
183.100777
SMILES
CCOC(=O)C(C)(C)N1C=NC=N1
InChI
InChI=1S/C8H13N3O2/c1-4-13-7(12)8(2,3)11-6-9-5-10-11/h5-6H,4H2,1-3H3
InChIKey
KEZINXZYOGWBDR-UHFFFAOYSA-N
Synonyms
ethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate MFCD00202105 ethyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate SCHEMBL11018887 KEZINXZYOGWBDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
45.98
TPSA
57.01

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
XLogP3
1
Consensus LogP
0.7
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-3.43

Drug-likeness / Medicinal Chemistry

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

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