1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine

C13H23N5O2S — CID 102798774

IUPAC1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C13H23N5O2S/c1-9-10(14)5-4-7-18(9)13-15-12(16-17-13)11-6-2-3-8-21(11,19)20/h9-11H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyZZLJNBWLQZTZTL-UHFFFAOYSA-N
MW313.43 g/mol
LogP0.76
Rot. Bonds2

About 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine

1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (PubChem CID 102798774) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
PubChem CID102798774
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C13H23N5O2S/c1-9-10(14)5-4-7-18(9)13-15-12(16-17-13)11-6-2-3-8-21(11,19)20/h9-11H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyZZLJNBWLQZTZTL-UHFFFAOYSA-N
XLogP0.76
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine with MolForge

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Related Compounds

1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-2-methylpiperidin-3-amine
CID 102798588
2-methyl-1-[5-(2-methylcyclopentyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 107176897
1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793327
2-methyl-1-[5-(2-methyloxolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798705
1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798713
1-[5-(2,4-dimethyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798769
2-methyl-1-(5-octyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
CID 102798574
2-methyl-1-[5-(2-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798801
1-[5-(2-ethyl-5-methylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798724
1-[5-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102801454
1-[5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798548
1-[5-(3-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798795

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The IUPAC name of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (CID 102798774) is 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.
What is the SMILES notation for 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The canonical SMILES for 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is CC1C(N)CCCN1c1n[nH]c(C2CCCCS2(=O)=O)n1.
What is the InChIKey of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The InChIKey is ZZLJNBWLQZTZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-9-10(14)5-4-7-18(9)13-15-12(16-17-13)11-6-2-3-8-21(11,19)20/h9-11H,2-8,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine has a molecular weight of 313.43 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-dioxothian-2-yl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is sourced from PubChem (CID 102798774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).