1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole

C9H16N4S — CID 164659526

IUPAC1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole
SMILESCC(Sc1ncnn1C)C1CCCN1
InChIInChI=1S/C9H16N4S/c1-7(8-4-3-5-10-8)14-9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3
InChIKeyIPOUXTAVKZVCNT-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.05
Rot. Bonds3

About 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole

1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole (PubChem CID 164659526) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole
PubChem CID164659526
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole
SMILESCC(Sc1ncnn1C)C1CCCN1
InChIInChI=1S/C9H16N4S/c1-7(8-4-3-5-10-8)14-9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3
InChIKeyIPOUXTAVKZVCNT-UHFFFAOYSA-N
XLogP1.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole (CID 164659526) is 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole is CC(Sc1ncnn1C)C1CCCN1.
What is the InChIKey of 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole?
The InChIKey is IPOUXTAVKZVCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7(8-4-3-5-10-8)14-9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole?
1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole has a molecular weight of 212.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1-pyrrolidin-2-ylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 164659526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).