-
Name
s-Triazolo(3,4-a)phthalazine, 3-(1,1'-biphenyl)-4-yl-6-ethoxy-
- EINECS
- CAS No. 87540-42-9
- Density 1.26 g/cm3
- Solubility
- Melting Point
- Formula C23H18N4O
- Boiling Point
- Molecular Weight 366.422
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms s-Triazolo(3,4-a)phthalazine, 3-(1,1-biphenyl)-4-yl-6-ethoxy-
- PSA 52.31000
- LogP 5.01020
1,2,4-Triazolo[3,4-a]phthalazine,3-[1,1'-biphenyl]-4-yl-6-ethoxy- Specification
The 1,2,4-Triazolo[3,4-a]phthalazine,3-[1,1'-biphenyl]-4-yl-6-ethoxy- is an organic compound with the formula C23H18N4O. With the CAS registry number 87540-42-9, The IUPAC name of this chemical is 6-ethoxy-3-(4-phenylphenyl)-[1,2,4]triazolo[3,4-a]phthalazine.
Physical properties about 1,2,4-Triazolo[3,4-a]phthalazine,3-[1,1'-biphenyl]-4-yl-6-ethoxy- are: (1)ACD/LogP: 6.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.23; (4)ACD/LogD (pH 7.4): 6.23; (5)ACD/BCF (pH 5.5): 32115.47; (6)ACD/BCF (pH 7.4): 32116.53; (7)ACD/KOC (pH 5.5): 58544.5; (8)ACD/KOC (pH 7.4): 58546.43; (9)#H bond acceptors: 5; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 52.31 Å2; (12)Index of Refraction: 1.682; (13)Molar Refractivity: 110.12 cm3; (14)Molar Volume: 290.6 cm3; (15)Polarizability: 43.65×10-24cm3; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.26 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: n1c(OCC)c5c(c2nnc(n12)c4ccc(c3ccccc3)cc4)cccc5
(2)InChI: InChI=1/C23H18N4O/c1-2-28-23-20-11-7-6-10-19(20)22-25-24-21(27(22)26-23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3
(3)InChIKey: CWNHFDKOGOTMSQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C23H18N4O/c1-2-28-23-20-11-7-6-10-19(20)22-25-24-21(27(22)26-23)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15H,2H2,1H3
(5)Std. InChIKey: CWNHFDKOGOTMSQ-UHFFFAOYSA-N
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