(9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane

C13H22N4 — CID 164642918

IUPAC(9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane
SMILESCc1nnc(N2CC[C@H](C)C3(CCC3)C2)n1C
InChIInChI=1S/C13H22N4/c1-10-5-8-17(9-13(10)6-4-7-13)12-15-14-11(2)16(12)3/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyFVMCYPUKMIYESG-JTQLQIEISA-N
MW234.35 g/mol
LogP2.14
Rot. Bonds1

About (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane

(9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane (PubChem CID 164642918) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane.

Molecular Properties

Compound Name(9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane
PubChem CID164642918
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name(9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane
SMILESCc1nnc(N2CC[C@H](C)C3(CCC3)C2)n1C
InChIInChI=1S/C13H22N4/c1-10-5-8-17(9-13(10)6-4-7-13)12-15-14-11(2)16(12)3/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyFVMCYPUKMIYESG-JTQLQIEISA-N
XLogP2.14
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 53609801
3-cyclopentyl-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 136559793
6,6-dimethyl-3-(2-methylpropyl)-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 136559822
1-(cyclopentylmethyl)-3-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)methyl]piperidine
CID 53610291
3-Cyclohexyl-4,5-dimethyl-1,2,4-triazole
CID 59796398
3-[1-(1-Methyl-4-piperidinyl)cyclopentyl]-5,6,7,8,9,10-hexahydro[1,2,4]triazolo[4,3-a]azocine
CID 68466810
1-(Cyclohexylmethyl)-3,5-dimethyl-1,2,4-triazole
CID 90775615
2,8-Ditert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 118178860
2-Tert-butyl-8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 118181897
3-Methyl-7-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123697713
1-(5-Tert-butyl-4-methyl-1,2,4-triazol-3-yl)piperidine
CID 128273054
6-Tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 129061172

Frequently Asked Questions

What is the IUPAC name of (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane?
The IUPAC name of (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane (CID 164642918) is (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane.
What is the SMILES notation for (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane?
The canonical SMILES for (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane is Cc1nnc(N2CC[C@H](C)C3(CCC3)C2)n1C.
What is the InChIKey of (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane?
The InChIKey is FVMCYPUKMIYESG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4/c1-10-5-8-17(9-13(10)6-4-7-13)12-15-14-11(2)16(12)3/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane?
(9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane has a molecular weight of 234.35 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)-9-methyl-6-azaspiro[3.5]nonane is sourced from PubChem (CID 164642918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).