3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole

C15H20N4O2S — CID 87052072

IUPAC3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C2CCCN2S(=O)(=O)Cc2ccccc2)n[nH]1
InChIInChI=1S/C15H20N4O2S/c1-2-14-16-15(18-17-14)13-9-6-10-19(13)22(20,21)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,17,18)
InChIKeyNZMYWOQKBPRSAL-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.03
Rot. Bonds5

About 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole

3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole (PubChem CID 87052072) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole
PubChem CID87052072
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C2CCCN2S(=O)(=O)Cc2ccccc2)n[nH]1
InChIInChI=1S/C15H20N4O2S/c1-2-14-16-15(18-17-14)13-9-6-10-19(13)22(20,21)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,17,18)
InChIKeyNZMYWOQKBPRSAL-UHFFFAOYSA-N
XLogP2.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-benzylsulfonylpyrrolidin-2-yl)-4-methyl-1H-pyrazole
CID 110257003
6-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylpyrazin-2-amine
CID 127246933
2-(1-benzylsulfonylpyrrolidin-2-yl)pyrazine
CID 110096230
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
3-(1-benzylsulfonylpyrrolidin-2-yl)pyridine
CID 42922078
1-benzylsulfonyl-2-decylpyrrolidine
CID 59852625
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid
CID 20718937
1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine
CID 59852632
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
(2R)-1-(2-fluorophenyl)sulfonyl-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487538
1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine
CID 75504319

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole (CID 87052072) is 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole is CCc1nc(C2CCCN2S(=O)(=O)Cc2ccccc2)n[nH]1.
What is the InChIKey of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole?
The InChIKey is NZMYWOQKBPRSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-2-14-16-15(18-17-14)13-9-6-10-19(13)22(20,21)11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,17,18).
What are the key properties of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole?
3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole has a molecular weight of 320.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 87052072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).