4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile

C₁₀H₆FN₅CAS 1197377-47-1215.19 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₀H₆FN₅
Molar mass: 215.19 g/mol
Exact mass: 215.0607 Da
logP: 0.96Crippen estimate
Polar surface area: 89.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed12.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H317 May cause an allergic skin reaction87.5% of notifiers
H332 Harmful if inhaled12.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

1197377-47-1

SMILES

N#Cc1ccc(-c2c[nH]c(=N)nn2)cc1F

InChIKey

JXQHTMHBDHVPDQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H6FN5/c11-8-3-6(1-2-7(8)4-12)9-5-14-10(13)16-15-9/h1-3,5H,(H2,13,14,16)

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Names and synonyms

1 names

Benzonitrile, 4-(3-amino-1,2,4-triazin-6-yl)-2-fluoro-

Work with 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile

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

2-Fluoro-1,4-benzenedicarbonitrile1897-53-642 % similar 2,4-Difluorobenzonitrile3939-09-142 % similar 2-Fluoro-4-hydroxybenzonitrile82380-18-541 % similar 4-Bromo-2-fluorobenzonitrile105942-08-340 % similar 2-Fluoro-4-iodobenzonitrile137553-42-540 % similar 4-Amino-2-fluorobenzonitrile53312-80-440 % similar 4-Chloro-2-fluorobenzonitrile57381-51-840 % similar 2-Fluoro-4-methylbenzonitrile85070-67-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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