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CAS 81606-79-3 2-(1H-1,2,4-TRIAZOL-1-YL)ACETONITRILE molecular structure lightbox
CAS RN: 81606-79-3

2-(1H-1,2,4-TRIAZOL-1-YL)ACETONITRILE

  • Product code: SSC-190011
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 81606-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 3 In Stock Hong Kong Inquiry
5g >95% 1 In Stock Beijing Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
10g >95% 0 Out of Stock Shenzhen Inquiry
25g >95% 0 Out of Stock Beijing Inquiry

81606-79-3 / (Z)-2,3-diaminobut-2-enedinitrile

Standard CAS: 81606-79-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
81606-79-3
Multi CAS
Yes
Molecular Formula
C4H4N4
Molecular Weight
108.100000
Exact Mass
108.043596
InChI
InChI=1S/C4H4N4/c5-1-2-8-4-6-3-7-8/h3-4H,2H2
InChIKey
ZEDZBEBBGBQWBP-UHFFFAOYSA-N

Physical Properties

Melting Point
352 to 365 °F (NTP, 1992)
Physical Description
Diaminomaleonitrile is a brown powder. (NTP, 1992)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
26.63
TPSA
99.62

LogP / Solubility

WLOGP
-0.84
MLOGP
-0.75
XLogP3
-1
Consensus LogP
-0.86
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.16
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.33
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-3.97

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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