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2-(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 structure

CAS No:
116598-69-7
Formula:
C9H12N4
Chemical Name:
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
Synonyms:
3-Cyanmethyl-4.5-pentamethylen-1.2.4-triazol;

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

Molecular Weight：

176.21800

Exact Mass：

176.106196400

DSSTox ID：

DTXSID00385960

HScode：

2933990090

Characteristics

PSA：

54.50000

XLogP3：

1.07058

Density：

1.28g/cm3

Boiling Point：

410ºC at 760mmHg

Flash Point：

201.8ºC

Refractive Index：

1.663

Vapor Pressure：

6.21E-07mmHg at 25°C

Computed Properties

Molecular Weight:176.22
XLogP3:0.2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:176.106196400
Monoisotopic Mass:176.106196400
Topological Polar Surface Area:54.5
Heavy Atom Count:13
Complexity:219
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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

Basic Attributes
Characteristics
Computed Properties

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