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

C13H23N5S — CID 102799578

IUPAC[3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESCC1(CN)CCCN(c2n[nH]c(C3CCSC3)n2)C1
InChIInChI=1S/C13H23N5S/c1-13(8-14)4-2-5-18(9-13)12-15-11(16-17-12)10-3-6-19-7-10/h10H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyIPEBNEUJVPHFBF-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.59
Rot. Bonds3

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

[3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 102799578) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID102799578
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name[3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESCC1(CN)CCCN(c2n[nH]c(C3CCSC3)n2)C1
InChIInChI=1S/C13H23N5S/c1-13(8-14)4-2-5-18(9-13)12-15-11(16-17-12)10-3-6-19-7-10/h10H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyIPEBNEUJVPHFBF-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-methyl-1-[5-(thiolan-3-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
3-methyl-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidine
CID 63138019
3-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]thiomorpholine
CID 66445071
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
5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
CID 79958653
2-[3-(thian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 80638451
3-(2-methylthiolan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
CID 81450694
3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
CID 82569194
3-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)thiomorpholine
CID 82909472
1-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]piperidine
CID 84392729

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 102799578) is [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is CC1(CN)CCCN(c2n[nH]c(C3CCSC3)n2)C1.
What is the InChIKey of [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is IPEBNEUJVPHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-13(8-14)4-2-5-18(9-13)12-15-11(16-17-12)10-3-6-19-7-10/h10H,2-9,14H2,1H3,(H,15,16,17).
What are the key properties of [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 281.43 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 102799578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).