CAS No.274-80-6,1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	274-80-6
Name:	1,7,8-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
Article Data:	13

Formula:	C₆H₅N₃
Molecular Weight:	119.126
Synonyms:	s-Triazolo[4,3-a]pyridine(6CI,7CI,8CI);1,2,3a-Triazaindene;1,2-Diazaindolizine;NSC 68457;Pyrido[2,1-c]-1,2,4-triazole;Pyrido[2,1-c]-s-triazole;
Density:	1.29 g/cm³
Melting Point:	36-38 °C
Boiling Point:	218 °C(Press: 6 Torr)
PSA:	30.19000
LogP:	0.72930

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Specification

This chemical is called 1,2,4-Triazolo[4,3-a]pyridine, and it's also named as 1,2-diazaindolizine. With the molecular formula of C₆H₅N₃, its molecular weight is 119.124 . The CAS registry number of this chemical is 274-80-6.

Other characteristics of the 1,2,4-Triazolo[4,3-a]pyridine can be summarised as followings: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 1.93; (6)ACD/BCF (pH 7.4): 1.94; (7)ACD/KOC (pH 5.5): 55.64; (8)ACD/KOC (pH 7.4): 56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.19 Å²; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 35.15 cm³; (15)Molar Volume: 92 cm³; (16)Polarizability: 13.93×10^-24cm³; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.29 g/cm³.

Uses of this chemical: The 1,2,4-Triazolo[4,3-a]pyridine could react with butynedioic acid dimethyl ester to obtain the 3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-propynal. This reaction needs the catalyst of 5percent palladium-carbon, and the solvent of toluene. The yield is 48 %. In addition, this reaction should be taken for 24 hours. The other condition is heating.

The 1,2,4-Triazolo[4,3-a]pyridine could react with butynedioic acid dimethyl ester to obtain the 3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-propynal

You can still convert the following datas into molecular structure:
1.SMILES: n2nc1ccccn1c2
2.InChI: InChI=1/C6H5N3/c1-2-4-9-5-7-8-6(9)3-1/h1-5H
3.InChIKey: AYSYSOQSKKDJJY-UHFFFAOYAG