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CAS 124638-99-9 1-Dodecyl-1H-1,2,4-triazole-3,5-diamine molecular structure lightbox
CAS RN: 124638-99-9

1-Dodecyl-1H-1,2,4-triazole-3,5-diamine

  • Product code: SSC-028645
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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 124638-99-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

124638-99-9 / 1-dodecyl-1,2,4-triazole-3,5-diamine

Standard CAS: 124638-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124638-99-9
Multi CAS
No
Molecular Formula
C14H29N5
Molecular Weight
267.410000
Exact Mass
267.242296
SMILES
CCCCCCCCCCCCN1C(=NC(=N1)N)N
InChI
InChI=1S/C14H29N5/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(16)17-13(15)18-19/h2-12H2,1H3,(H4,15,16,17,18)
InChIKey
UWNVDVNPQBGXLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.86
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.69
TPSA
82.75

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
4.8
Consensus LogP
3.71
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

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

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