Name: 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine
SKU: 215874-86-5

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Basic Information

Molecular Structure:
CAS No.:	215874-86-5
Name:	3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine
Article Data:	2

Formula:	C17H14N8O2
Molecular Weight:	362.351
Synonyms:	3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine;3-(5-Methylisoxazol-3-yl)-6-[(1-Methyl-1H-1,2,3-triazol-4-yl)Met
PSA:	109.05000
LogP:	1.94840

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Specification

The 3-(5-methyl-1,2-oxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine,with the CAS registry number 215874-86-5.It belongs to the product categories of organic matters.This chemical's molecular formula is C₁₇H₁₄N₈O₂ and molecular weight is 362.34.What's more, its systematic name is 1,2,4-triazolo[3,4-a]phthalazine, 3-(5-methyl-3-isoxazolyl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy]-.

Physical properties about 3-(5-methyl-1,2-oxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine are:
(1)ACD/LogP: 0.886; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.78; (6)ACD/BCF (pH 7.4): 2.78; (7)ACD/KOC (pH 5.5): 72.29; (8)ACD/KOC (pH 7.4): 72.29; (9)#H bond acceptors: 10; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.808; (13)Molar Refractivity: 96.791 cm³; (14)Molar Volume: 224.696 cm³; (15)Surface Tension: 68.6880035400391 dyne/cm; (16)Density: 1.613 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES:n3nc(c1noc(c1)C)n4nc(OCc2nnn(c2)C)c5ccccc5c34;
(2)InChI:InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3;
(3)InChIKey:NZMJFRXKGUCYNP-UHFFFAOYSA-N.