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CAS 113657-01-5 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(methoxymethyl)-4-methyl- molecular structure lightbox
CAS RN: 113657-01-5

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(methoxymethyl)-4-methyl-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260227 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-013697
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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 113657-01-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

113657-01-5 / 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione

5-(methoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol | 5-(Methoxymethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione

Standard CAS: 113657-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113657-01-5
Multi CAS
Yes
Molecular Formula
C5H9N3OS
Molecular Weight
159.210000
Exact Mass
159.046633
SMILES
CN1C(=NNC1=S)COC
InChI
InChI=1S/C5H9N3OS/c1-8-4(3-9-2)6-7-5(8)10/h3H2,1-2H3,(H,7,10)
InChIKey
JZKOYGFGRZXZCO-UHFFFAOYSA-N
Synonyms
5-(methoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol 5-(Methoxymethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione MFCD03945579 SCHEMBL387090

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.11
TPSA
42.84

LogP / Solubility

WLOGP
0.62
MLOGP
0.54
XLogP3
-0.1
Consensus LogP
0.35
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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