3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole

C10H18N4O2S — CID 110196056

IUPAC3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)N1CCC(Cc2nncn2C)C1
InChIInChI=1S/C10H18N4O2S/c1-3-17(15,16)14-5-4-9(7-14)6-10-12-11-8-13(10)2/h8-9H,3-7H2,1-2H3
InChIKeyDQBNTLJVAXHEIL-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.03
Rot. Bonds4

About 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole

3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 110196056) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole
PubChem CID110196056
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCCS(=O)(=O)N1CCC(Cc2nncn2C)C1
InChIInChI=1S/C10H18N4O2S/c1-3-17(15,16)14-5-4-9(7-14)6-10-12-11-8-13(10)2/h8-9H,3-7H2,1-2H3
InChIKeyDQBNTLJVAXHEIL-UHFFFAOYSA-N
XLogP0.03
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole (CID 110196056) is 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole is CCS(=O)(=O)N1CCC(Cc2nncn2C)C1.
What is the InChIKey of 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is DQBNTLJVAXHEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-3-17(15,16)14-5-4-9(7-14)6-10-12-11-8-13(10)2/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole?
3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 258.35 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 110196056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).