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CAS 90111-72-1 5-CYCLOHEXYL-2H-[1,2,4]TRIAZOL-3-YLAMINE molecular structure lightbox
CAS RN: 90111-72-1

5-CYCLOHEXYL-2H-[1,2,4]TRIAZOL-3-YLAMINE

  • Product code: SSC-202551
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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 90111-72-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

90111-72-1 / 5-cyclohexyl-1H-1,2,4-triazol-3-amine

Standard CAS: 90111-72-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90111-72-1
Multi CAS
Yes
Molecular Formula
C8H14N4
Molecular Weight
166.220000
Exact Mass
166.121846
InChI
InChI=1S/C8H14N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H3,9,10,11,12)
InChIKey
MHKYLXXPZPFWRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.62
TPSA
67.59

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.8
Consensus LogP
1.5
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-2.72

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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