-
Name
3H-1,2,4-Triazole-3-thione, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro
- EINECS
- CAS No. 878671-96-6
- Article Data2
- CAS DataBase
- Density 1.52 g/cm3
- Solubility
- Melting Point
- Formula C15H14N4S
- Boiling Point 475.167 °C at 760 mmHg
- Molecular Weight 282.369
- Flash Point 241.173 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-amino-4-(4-cyclopropyl-1-naphthyl)-1H-1,2,4-triazole-5-thione;
- PSA 95.53000
- LogP 3.75000
3H-1,2,4-Triazole-3-thione,5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro- Specification
The CAS registry number of 3H-1,2,4-Triazole-3-thione,5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro- is 878671-96-6. The IUPAC name is 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione. In addition, the molecular formula is C15H14N4S and the molecular weight is 282.36. It belongs to the class of Drug Intermediates.
Physical properties about 3H-1,2,4-Triazole-3-thione,5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro- are: (1)ACD/LogP: 3.53; (2)ACD/LogD (pH 5.5): 3.529; (3)ACD/LogD (pH 7.4): 3.527; (4)ACD/BCF (pH 5.5): 283.207; (5) ACD/BCF (pH 7.4): 281.732; (6)ACD/KOC (pH 5.5): 1980.313; (7) ACD/KOC (pH 7.4): 1969.999; (8)#H bond acceptors: 4; (9) #H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11) Polar Surface Area: 85.74 Å2; (12)Index of Refraction: 1.819; (13) Molar Refractivity: 80.782 cm3; (14)Molar Volume: 185.724 cm3; (15) Polarizability: 32.024 ×10-24cm3; (16)Surface Tension: 63.327 dyne/cm; (17) Density: 1.52 g/cm3; (18)Flash Point: 241.173 °C; (19) Enthalpy of Vaporization: 73.863 kJ/mol; (20)Boiling Point: 475.167 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)c(ccc2n3c(n[nH]c3=S)N)C4CC4
(2)InChI: InChI=1/C15H14N4S/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
(3)InChIKey: VHPOGQZYQNLNNN-UHFFFAOYAG
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