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

C13H23N5S — CID 102799626

IUPACN-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESCNCC1CCCN(c2n[nH]c(C3CCCS3)n2)C1
InChIInChI=1S/C13H23N5S/c1-14-8-10-4-2-6-18(9-10)13-15-12(16-17-13)11-5-3-7-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17)
InChIKeyXFCRDDVXGXWYIJ-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-3-yl]methanamine

N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 102799626) 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-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID102799626
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-3-yl]methanamine
SMILESCNCC1CCCN(c2n[nH]c(C3CCCS3)n2)C1
InChIInChI=1S/C13H23N5S/c1-14-8-10-4-2-6-18(9-10)13-15-12(16-17-13)11-5-3-7-19-11/h10-11,14H,2-9H2,1H3,(H,15,16,17)
InChIKeyXFCRDDVXGXWYIJ-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-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-ethyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192255
3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine
CID 61336378
3-(5-propyl-1H-1,2,4-triazol-3-yl)piperidine
CID 61338915
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
4-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pentan-1-amine
CID 62581385
3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiomorpholine
CID 66444872
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-[(5-Cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
CID 66445073

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-3-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 102799626) is N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is CNCC1CCCN(c2n[nH]c(C3CCCS3)n2)C1.
What is the InChIKey of N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is XFCRDDVXGXWYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-14-8-10-4-2-6-18(9-10)13-15-12(16-17-13)11-5-3-7-19-11/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-3-yl]methanamine?
N-methyl-1-[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 281.43 g/mol, XLogP of 1.81, 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-3-yl]methanamine is sourced from PubChem (CID 102799626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).