N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

C13H23N5S — CID 102800095

IUPACN-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2n[nH]c(C3CCCS3)n2)CC1
InChIInChI=1S/C13H23N5S/c1-14-9-10-4-6-18(7-5-10)13-15-12(16-17-13)11-3-2-8-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17)
InChIKeyJITXOQSJWXVUSN-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.81
Rot. Bonds4

About N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800095) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800095
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC NameN-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2n[nH]c(C3CCCS3)n2)CC1
InChIInChI=1S/C13H23N5S/c1-14-9-10-4-6-18(7-5-10)13-15-12(16-17-13)11-3-2-8-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17)
InChIKeyJITXOQSJWXVUSN-UHFFFAOYSA-N
XLogP1.81
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine with MolForge

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Related Compounds

N-[[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
CID 102799312
N-methyl-1-[1-[5-(2-methyloxolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800155
1-[1-[5-(cyclobutylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]-N-methylmethanamine
CID 103162652
N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800134
N-methyl-1-[1-[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800136
1-[1-[5-(1-cyclopropylethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]-N-methylmethanamine
CID 102800196
3,5-dimethyl-1-[5-(thian-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797418
N-methyl-1-[1-[5-(2-methylbutan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800149
N-methyl-1-[1-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800069
1-[1-[5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]-N-methylmethanamine
CID 102800061
N-methyl-1-[1-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800138
N-methyl-1-[1-[5-(2-methylcyclopropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799633

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800095) is N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is CNCC1CCN(c2n[nH]c(C3CCCS3)n2)CC1.
What is the InChIKey of N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is JITXOQSJWXVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-14-9-10-4-6-18(7-5-10)13-15-12(16-17-13)11-3-2-8-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17).
What are the key properties of N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 281.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).