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

C14H18N4O2S — CID 20718923

IUPAC3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2S(=O)(=O)Cc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4O2S/c1-11-15-14(17-16-11)13-8-5-9-18(13)21(19,20)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16,17)
InChIKeyLNERCILSLFQSDR-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.78
Rot. Bonds4

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

3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole (PubChem CID 20718923) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
PubChem CID20718923
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2S(=O)(=O)Cc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4O2S/c1-11-15-14(17-16-11)13-8-5-9-18(13)21(19,20)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16,17)
InChIKeyLNERCILSLFQSDR-UHFFFAOYSA-N
XLogP1.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole (CID 20718923) is 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole is Cc1nc(C2CCCN2S(=O)(=O)Cc2ccccc2)n[nH]1.
What is the InChIKey of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is LNERCILSLFQSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-11-15-14(17-16-11)13-8-5-9-18(13)21(19,20)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16,17).
What are the key properties of 3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole?
3-(1-benzylsulfonylpyrrolidin-2-yl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 306.39 g/mol, XLogP of 1.78, 4 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-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 20718923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).