chempirical

(1R,3S,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

C13H22N4CAS 423165-07-5234.35 g/mol

Open in Covalent MOL file
NNNNH
Secondary amine

Properties

Molecular formula
C13H22N4
Molar mass
234.35 g/mol
Exact mass
234.1844 Da
logP
2.17Crippen estimate
Polar surface area
42.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
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
423165-07-5
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3)C(C)C
InChIKey
CEIRCCADSFHOQD-FOSCPWQOSA-N
InChI
InChI=1S/C13H22N4/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12?

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Work with (1R,3S,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

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

(3-Exo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-8-azabicyclo[3.2.1]octane423165-13-357 % similar Maraviroc376348-65-137 % similar

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

Elsewhere

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