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Ethyl 2-(3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate.

ABSTRACT: The title compound, C7H11N3O2S, exists in the 5-thioxo tautomeric form. The 1,2,4-triazoline ring is essentially planar, with a maximum deviation of 0.010?(2)?Å for the substituted N atom. The ethyl acetate substituent is almost planar, with a maximum deviation of 0.061?(4)?Å for the methyl-ene C atom of the eth-oxy group. The angle between the mean plane of this substituent and the mean plane of the 1,2,4-triazoline ring is 89.74?(8)°. In the crystal, mol-ecules are linked by a combination of N-H?S, C-H?N and C-H?O hydrogen bonds into chains parallel to [100].

SUBMITTER: Karczmarzyk Z

PROVIDER: S-EPMC3588816 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

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Ethyl 2-(3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate.

Karczmarzyk Zbigniew Z Pitucha Monika M Wysocki Waldemar W Fruziński Andrzej A Olender Ewa E

Acta crystallographica. Section E, Structure reports online 20121103 Pt 12

The title compound, C7H11N3O2S, exists in the 5-thioxo tautomeric form. The 1,2,4-triazoline ring is essentially planar, with a maximum deviation of 0.010 (2) Å for the substituted N atom. The ethyl acetate substituent is almost planar, with a maximum deviation of 0.061 (4) Å for the methyl-ene C atom of the eth-oxy group. The angle between the mean plane of this substituent and the mean plane of the 1,2,4-triazoline ring is 89.74 (8)°. In the crystal, mol-ecules are linked by a combination of N ...[more]

PMID: 23468781

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