[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C11H21N5S — CID 63313191

IUPAC[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCN1CCCC1
InChIInChI=1S/C11H21N5S/c1-2-16-10(9-12)13-14-11(16)17-8-7-15-5-3-4-6-15/h2-9,12H2,1H3
InChIKeyWBRTUXBYFZKZSG-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.94
Rot. Bonds6

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

[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313191) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63313191
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCN1CCCC1
InChIInChI=1S/C11H21N5S/c1-2-16-10(9-12)13-14-11(16)17-8-7-15-5-3-4-6-15/h2-9,12H2,1H3
InChIKeyWBRTUXBYFZKZSG-UHFFFAOYSA-N
XLogP0.94
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63313191) is [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCN1CCCC1.
What is the InChIKey of [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WBRTUXBYFZKZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-2-16-10(9-12)13-14-11(16)17-8-7-15-5-3-4-6-15/h2-9,12H2,1H3.
What are the key properties of [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 255.39 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).