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CAS 116598-69-7 (6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YL)-ACETONITRILE molecular structure lightbox
CAS RN: 116598-69-7

(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YL)-ACETONITRILE

  • Product code: SSC-016553
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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: 0.25g
  • 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 116598-69-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

116598-69-7 / 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile | 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile | MFCD00980781

Standard CAS: 116598-69-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116598-69-7
Multi CAS
No
Molecular Formula
C9H12N4
Molecular Weight
176.220000
Exact Mass
176.106196
SMILES
C1CCC2=NN=C(N2CC1)CC#N
InChI
InChI=1S/C9H12N4/c10-6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-5,7H2
InChIKey
PSFLXSYUOJMEQK-UHFFFAOYSA-N
Synonyms
(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile MFCD00980781 5H-1,2,4-Triazolo[4,3-a]azepine-3-acetonitrile, 6,7,8,9-tetrahydro- (6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.89
TPSA
54.5

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
0.2
Consensus LogP
0.74
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-3.03

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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