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

C11H21N5S — CID 63315101

IUPAC[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCN1CCCCC1
InChIInChI=1S/C11H21N5S/c1-15-10(9-12)13-14-11(15)17-8-7-16-5-3-2-4-6-16/h2-9,12H2,1H3
InChIKeyQXIUQVGBLYQNNU-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.85
Rot. Bonds5

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

[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315101) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63315101
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCN1CCCCC1
InChIInChI=1S/C11H21N5S/c1-15-10(9-12)13-14-11(15)17-8-7-16-5-3-2-4-6-16/h2-9,12H2,1H3
InChIKeyQXIUQVGBLYQNNU-UHFFFAOYSA-N
XLogP0.85
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63315101) is [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCCN1CCCCC1.
What is the InChIKey of [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QXIUQVGBLYQNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-15-10(9-12)13-14-11(15)17-8-7-16-5-3-2-4-6-16/h2-9,12H2,1H3.
What are the key properties of [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 255.39 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).