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13789-27-0

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Basic Information
CAS No.: 13789-27-0
Name: 1,2,4-triazole-3-sulphonic acid
Molecular Structure:
Molecular Structure of 13789-27-0 (1,2,4-triazole-3-sulphonic acid)
Formula: C2H3N3O3S
Molecular Weight: 149.13
Synonyms: 1H-1,2,4-Triazole-3-sulfonicacid (9CI);s-Triazole-3-sulfonic acid (8CI);1,2,4-Triazole-3-sulphonic acid;1H-[1,2,4]Triazole-3-sulfonic acid;1H-1,2,4-triazole-3-sulfonic acid;
EINECS: 237-447-8
Density: 1.937 g/cm3
PSA: 104.32000
LogP: 0.13220
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    1,2,4-triazole-3-sulphonic acid

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Specification

The 1H-1,2,4-Triazole-5-sulfonic acid, with the CAS registry number 13789-27-0, is also known as 1,2,4-Triazole-3-sulphonic acid. Its EINECS number is 237-447-8. This chemical's molecular formula is C2H3N3O3S and molecular weight is 149.13. What's more, its systematic name is 1H-1,2,4-triazole-3-sulfonic acid.

Physical properties of 1H-1,2,4-Triazole-5-sulfonic acid are: (1)ACD/LogP: -1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.97; (4)ACD/LogD (pH 7.4): -5; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 82.46 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 26.62 cm3; (15)Molar Volume: 76.9 cm3; (16)Polarizability: 10.55×10-24cm3; (17)Surface Tension: 116.1 dyne/cm; (18)Density: 1.937 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ncnn1
(2)InChI: InChI=1S/C2H3N3O3S/c6-9(7,8)2-3-1-4-5-2/h1H,(H,3,4,5)(H,6,7,8)
(3)InChIKey: OWYWZFDZZRRXCR-UHFFFAOYSA-N