4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole

C13H24N4O2S — CID 56794096

IUPAC4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole
SMILESCCCS(=O)(=O)N1CCCC1c1nncn1CC(C)C
InChIInChI=1S/C13H24N4O2S/c1-4-8-20(18,19)17-7-5-6-12(17)13-15-14-10-16(13)9-11(2)3/h10-12H,4-9H2,1-3H3
InChIKeyQQLBJYAMSPGNGK-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.81
Rot. Bonds6

About 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole

4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole (PubChem CID 56794096) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole
PubChem CID56794096
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole
SMILESCCCS(=O)(=O)N1CCCC1c1nncn1CC(C)C
InChIInChI=1S/C13H24N4O2S/c1-4-8-20(18,19)17-7-5-6-12(17)13-15-14-10-16(13)9-11(2)3/h10-12H,4-9H2,1-3H3
InChIKeyQQLBJYAMSPGNGK-UHFFFAOYSA-N
XLogP1.81
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole (CID 56794096) is 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole is CCCS(=O)(=O)N1CCCC1c1nncn1CC(C)C.
What is the InChIKey of 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
The InChIKey is QQLBJYAMSPGNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-8-20(18,19)17-7-5-6-12(17)13-15-14-10-16(13)9-11(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole?
4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole has a molecular weight of 300.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(1-propylsulfonylpyrrolidin-2-yl)-1,2,4-triazole is sourced from PubChem (CID 56794096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).