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

C13H23N5S — CID 102799829

IUPAC[1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESCC1(c2nc(N3CCCC(CN)C3)n[nH]2)CCCS1
InChIInChI=1S/C13H23N5S/c1-13(5-3-7-19-13)11-15-12(17-16-11)18-6-2-4-10(8-14)9-18/h10H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyMZNIMOZEIVEMQJ-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.72
Rot. Bonds3

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

[1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 102799829) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID102799829
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name[1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESCC1(c2nc(N3CCCC(CN)C3)n[nH]2)CCCS1
InChIInChI=1S/C13H23N5S/c1-13(5-3-7-19-13)11-15-12(17-16-11)18-6-2-4-10(8-14)9-18/h10H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyMZNIMOZEIVEMQJ-UHFFFAOYSA-N
XLogP1.72
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-propyl-3-(thian-3-yl)-1H-1,2,4-triazole
CID 53631130
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]piperidine
CID 61678451
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]piperidine
CID 61683854
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 62355849
3-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
CID 66444873
3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
CID 66445071
3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
CID 66445461
3-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
CID 66445655
3-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
CID 66445656
1-[3-(methylthio)butyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
CID 77094309
2-[3-(thiolan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 80638280
2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 80638451

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 102799829) is [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is CC1(c2nc(N3CCCC(CN)C3)n[nH]2)CCCS1.
What is the InChIKey of [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is MZNIMOZEIVEMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-13(5-3-7-19-13)11-15-12(17-16-11)18-6-2-4-10(8-14)9-18/h10H,2-9,14H2,1H3,(H,15,16,17).
What are the key properties of [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 281.43 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-methylthiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 102799829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).