1H-1,2,4-Triazole-1-propanoicacid supplier

Name
3-(1H-1,2,4-TRIAZOL-1-YL)PROPANOIC ACID
EINECS
CAS No. 76686-84-5
Article Data5
CAS DataBase
Density 1.42 g/cm³
Solubility
Melting Point
Formula C₅H₇N₃O₂
Boiling Point 375.9 °C at 760 mmHg
Molecular Weight 141.129
Flash Point 181.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols C；Xi
Synonyms 3-(1H-1,2,4-triazol-1-yl)propanoic acid;1H-1,2,4-Triazole-1-propanoic acid;3-(1H-1,2,4-triazol-1-yl)propanoic acid;3-(1,2,4-triazolyl)propanoic acid;3-(1H-1,2,4-Triazol-1-yl)propionic acid;3-[1,2,4]Triazol-1-yl-propionic acid;
PSA 68.01000
LogP -0.24720

1H-1,2,4-Triazole-1-propanoicacid Specification

The 1H-1,2,4-Triazole-1-propanoicacid, with the CAS registry number 76686-84-5, has the systematic name of 3-(1H-1,2,4-triazol-1-yl)propanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₅H₇N₃O₂.

The characteristics of 1H-1,2,4-Triazole-1-propanoicacid are as followings: (1)ACD/LogP: -1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.56; (4)ACD/LogD (pH 7.4): -4.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.01 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 34.8 cm³; (15)Molar Volume: 99.1 cm³; (16)Polarizability: 13.79×10^-24cm³; (17)Surface Tension: 61.4 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 181.1 °C; (20)Enthalpy of Vaporization: 65.77 kJ/mol; (21)Boiling Point: 375.9 °C at 760 mmHg; (22)Vapour Pressure: 2.57E-06 mmHg at 25°C.

Preparation of 1H-1,2,4-Triazole-1-propanoicacid: This chemical can be prepared by 1H-[1,2,4]triazole and acrylic acid. The reaction time is 4 hours with temperature of 120°C, and the yield is about 73%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCn1ncnc1
(2)InChI: InChI=1/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)
(3)InChIKey: KIJGYTNIFKJHJQ-UHFFFAOYAY

Product Name

3-(1H-1,2,4-TRIAZOL-1-YL)PROPANOIC ACID

1H-1,2,4-Triazole-1-propanoicacid Specification

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