4-Methyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol

C₇H₇N₃S₂CAS 68744-66-1197.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₇N₃S₂
Molar mass: 197.27 g/mol
Exact mass: 197.0081 Da
logP: 2.21Crippen estimate
Polar surface area: 33.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

68744-66-1

SMILES

CN1C(=NNC1=S)C2=CC=CS2

InChIKey

GTZYOWSGQWQEEJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-Methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

Work with 4-Methyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione26131-61-337 % similar 3-(2-Thienyl)-1H-pyrazole19933-24-537 % similar 2,2′-Bithiophene492-97-736 % similar 5-Thien-2-yl-1H-pyrazol-3-amine96799-03-036 % similar Terthiophene1081-34-132 % similar Alpha-quinquethiophene5660-45-732 % similar Alpha-sexithiophene88493-55-432 % similar 2-Phenylthiophene825-55-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook