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

C12H21N5S — CID 102800041

IUPAC[1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(C3CCSC3)n2)C1
InChIInChI=1S/C12H21N5S/c13-6-9-2-1-4-17(7-9)12-14-11(15-16-12)10-3-5-18-8-10/h9-10H,1-8,13H2,(H,14,15,16)
InChIKeySXHLOSTUHBUELW-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.20
Rot. Bonds3

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

[1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 102800041) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID102800041
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name[1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(C3CCSC3)n2)C1
InChIInChI=1S/C12H21N5S/c13-6-9-2-1-4-17(7-9)12-14-11(15-16-12)10-3-5-18-8-10/h9-10H,1-8,13H2,(H,14,15,16)
InChIKeySXHLOSTUHBUELW-UHFFFAOYSA-N
XLogP1.20
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 102800041) is [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is NCC1CCCN(c2n[nH]c(C3CCSC3)n2)C1.
What is the InChIKey of [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is SXHLOSTUHBUELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c13-6-9-2-1-4-17(7-9)12-14-11(15-16-12)10-3-5-18-8-10/h9-10H,1-8,13H2,(H,14,15,16).
What are the key properties of [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 267.40 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(thiolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is sourced from PubChem (CID 102800041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).