3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C13H22N4S — CID 114196702

IUPAC3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CC3CCCC(C3)C2)n[nH]c1=S
InChIInChI=1S/C13H22N4S/c1-9(2)17-12(14-15-13(17)18)16-7-10-4-3-5-11(6-10)8-16/h9-11H,3-8H2,1-2H3,(H,15,18)
InChIKeyDVMUYUSCLLOYGH-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.15
Rot. Bonds2

About 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 114196702) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID114196702
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CC3CCCC(C3)C2)n[nH]c1=S
InChIInChI=1S/C13H22N4S/c1-9(2)17-12(14-15-13(17)18)16-7-10-4-3-5-11(6-10)8-16/h9-11H,3-8H2,1-2H3,(H,15,18)
InChIKeyDVMUYUSCLLOYGH-UHFFFAOYSA-N
XLogP3.15
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 104959851
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CID 43424260
3-(4-methylazepan-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55249017
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 63150552
3-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 64596846
3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424254
3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300148
3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43645371
3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390124
3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55000672
4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390137
3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
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Frequently Asked Questions

What is the IUPAC name of 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 114196702) is 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N2CC3CCCC(C3)C2)n[nH]c1=S.
What is the InChIKey of 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is DVMUYUSCLLOYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-9(2)17-12(14-15-13(17)18)16-7-10-4-3-5-11(6-10)8-16/h9-11H,3-8H2,1-2H3,(H,15,18).
What are the key properties of 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azabicyclo[3.3.1]nonan-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114196702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).