chempirical

Triadimenol A

C14H18ClN3O2CAS 89482-17-7295.77 g/mol

Open in Covalent MOL file
NNNOClOH
AlcoholAryl halideEther

Properties

Molecular formula
C14H18ClN3O2
Molar mass
295.77 g/mol
Exact mass
295.1088 Da
logP
2.92Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
89482-17-7
SMILES
CC(C)(C)[C@H]([C@@H](N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
InChIKey
BAZVSMNPJJMILC-STQMWFEESA-N
InChI
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3/t12-,13-/m0/s1

Weigh it out

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

Work with Triadimenol A

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Triadimenol55219-65-3Stereo not defined

Similar compounds

Paclobutrazol76738-62-061 % similar Triadimefon43121-43-354 % similar Uniconazole83657-22-144 % similar Diniconazole83657-24-338 % similar Tebuconazole107534-96-337 % similar Tebuconazole80443-41-037 % similar Climbazole38083-17-936 % similar Cyproconazole113096-99-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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