1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole

C13H20N6O3S — CID 126851436

IUPAC1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole
SMILESCOCc1cn(C2CCN(S(=O)(=O)c3cn(C)c(C)n3)C2)nn1
InChIInChI=1S/C13H20N6O3S/c1-10-14-13(8-17(10)2)23(20,21)18-5-4-12(7-18)19-6-11(9-22-3)15-16-19/h6,8,12H,4-5,7,9H2,1-3H3
InChIKeyGJFZLIMEAATRTO-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.10
Rot. Bonds5

About 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole

1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole (PubChem CID 126851436) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole.

Molecular Properties

Compound Name1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole
PubChem CID126851436
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC Name1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole
SMILESCOCc1cn(C2CCN(S(=O)(=O)c3cn(C)c(C)n3)C2)nn1
InChIInChI=1S/C13H20N6O3S/c1-10-14-13(8-17(10)2)23(20,21)18-5-4-12(7-18)19-6-11(9-22-3)15-16-19/h6,8,12H,4-5,7,9H2,1-3H3
InChIKeyGJFZLIMEAATRTO-UHFFFAOYSA-N
XLogP0.10
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole?
The IUPAC name of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole (CID 126851436) is 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole.
What is the SMILES notation for 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole?
The canonical SMILES for 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole is COCc1cn(C2CCN(S(=O)(=O)c3cn(C)c(C)n3)C2)nn1.
What is the InChIKey of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole?
The InChIKey is GJFZLIMEAATRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-10-14-13(8-17(10)2)23(20,21)18-5-4-12(7-18)19-6-11(9-22-3)15-16-19/h6,8,12H,4-5,7,9H2,1-3H3.
What are the key properties of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole?
1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole has a molecular weight of 340.41 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(methoxymethyl)triazole is sourced from PubChem (CID 126851436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).