4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole

C10H18N4S — CID 62479788

IUPAC4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCCCC1CCCN1
InChIInChI=1S/C10H18N4S/c1-14-8-12-13-10(14)15-7-3-5-9-4-2-6-11-9/h8-9,11H,2-7H2,1H3
InChIKeySTAQXYBZMZMKFQ-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.44
Rot. Bonds5

About 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole

4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole (PubChem CID 62479788) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole
PubChem CID62479788
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCCCC1CCCN1
InChIInChI=1S/C10H18N4S/c1-14-8-12-13-10(14)15-7-3-5-9-4-2-6-11-9/h8-9,11H,2-7H2,1H3
InChIKeySTAQXYBZMZMKFQ-UHFFFAOYSA-N
XLogP1.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole (CID 62479788) is 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole is Cn1cnnc1SCCCC1CCCN1.
What is the InChIKey of 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole?
The InChIKey is STAQXYBZMZMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-14-8-12-13-10(14)15-7-3-5-9-4-2-6-11-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole?
4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole has a molecular weight of 226.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-pyrrolidin-2-ylpropylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 62479788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).