2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

C12H23N5S — CID 65294883

IUPAC2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCCCN2CCCC2)n1CCN
InChIInChI=1S/C12H23N5S/c1-11-14-15-12(17(11)9-5-13)18-10-4-8-16-6-2-3-7-16/h2-10,13H2,1H3
InChIKeyFVFDEANDPXBBDB-UHFFFAOYSA-N
MW269.42 g/mol
LogP1.12
Rot. Bonds7

About 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65294883) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
PubChem CID65294883
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCCCN2CCCC2)n1CCN
InChIInChI=1S/C12H23N5S/c1-11-14-15-12(17(11)9-5-13)18-10-4-8-16-6-2-3-7-16/h2-10,13H2,1H3
InChIKeyFVFDEANDPXBBDB-UHFFFAOYSA-N
XLogP1.12
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (CID 65294883) is 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCCCN2CCCC2)n1CCN.
What is the InChIKey of 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is FVFDEANDPXBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-11-14-15-12(17(11)9-5-13)18-10-4-8-16-6-2-3-7-16/h2-10,13H2,1H3.
What are the key properties of 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 269.42 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65294883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).