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CAS 14575-59-8 1-phenyl-1H-1,2,4-triazole-3,5-diamine molecular structure lightbox
CAS RN: 14575-59-8

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

  • Product code: SSC-056987
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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 14575-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

14575-59-8 / 1-phenyl-1,2,4-triazole-3,5-diamine

Standard CAS: 14575-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14575-59-8
Multi CAS
No
Molecular Formula
C8H9N5
Molecular Weight
175.190000
Exact Mass
175.085795
SMILES
C1=CC=C(C=C1)N2C(=NC(=N2)N)N
InChI
InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
InChIKey
QCYJCZJMOAWVPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
50.18
TPSA
82.75

LogP / Solubility

WLOGP
0.43
MLOGP
0.38
XLogP3
1
Consensus LogP
0.6
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

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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